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ZINC00920214 (4-dimethylaminophenyl)-[(5R)-3-(4-fluorophenyl)-5-hydrox

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摘 要:ZINC00920214 (4-dimethylaminophenyl)-[(5R)-3-(4-fluorophenyl)-5-hydroxy-5-,(trifluoromethyl)-4H-pyrazol-1-yl]methanone,Canonical SMILES: CN(C)C1=CC=C(C=C1)C(=O)N2C(CC(=N2)C3=CC=C(C=C3)F)(C(F)(F)F)O,Isomeric SMILES: CN(C)C1=CC=C(C=C1)C(=O)N2[C@@](CC(=
[Synonyms]
ZINC00920214
[Structure]
ZINC00920214 (4-dimethylaminophenyl)-[(5R)-3-(4-fluorophenyl)-5-hydrox

[ Properties Computed from Structure]
Molecular Weight395.350793 [g/mol]
Molecular FormulaC19H17F4N3O2
XLogP5.3
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count3
Exact Mass395.12569
MonoIsotopic Mass395.12569
Topological Polar Surface Area56.1
Heavy Atom Count28
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4-dimethylaminophenyl)-[(5R)-3-(4-fluorophenyl)-5-hydroxy-5-
(trifluoromethyl)-4H-pyrazol-1-yl]methanone
Canonical SMILES: CN(C)C1=CC=C(C=C1)C(=O)N2C(CC(=N2)C3=CC=C(C=C3)F)(C(F)(F)F)O
Isomeric SMILES: CN(C)C1=CC=C(C=C1)C(=O)N2[C@@](CC(=N2)C3=CC=C(C=C3)F)(C(F)(F)F)O
InChI: InChI=1/C19H17F4N3O2/c1-25(2)15-9-5-13(6-10-15)17(27)26-18(28,19(21,
22)23)11-16(24-26)12-3-7-14(20)8-4-12/h3-10,28H,11H2,1-2H3/t18-/m1/s1

 
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