4-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 726257
• Molecular Formular: C21H20ClN5O
• Molecular Mass: 393.8694
• Monoisotopic Mass: 393.13563797
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C1CC1)C1CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1C1CC(=O)N(C1)Cc1cccnc1)C1CC1
• InChI: InChI=1S/C21H20ClN5O/c22-17-5-7-18(8-6-17)27-21(24-20(25-27)15-3-4-15)16-10-19(28)26(13-16)12-14-2-1-9-23-11-14/h1-2,5-9,11,15-16H,3-4,10,12-13H2
• InChIKey: JVYOYAVAVGDSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0122771
• LogD (pH = 7.4): 3.0841167
• Log P: 3.0851338
• Molar Refractivity: 107.9154 cm^3
• Polarizability: 41.475254 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -2.37
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5