7-(4-chlorophenyl)-2-(3-methyl-1H-pyrazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 314652
• Molecular Formular: C17H16ClN5O
• Molecular Mass: 341.79484
• Monoisotopic Mass: 341.10433784
• SMILES: c12nc(c3[nH]nc(c3)C)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H16ClN5O/c1-9-6-14(23-22-9)16-20-13-7-11(8-19-17(24)15(13)21-16)10-2-4-12(18)5-3-10/h2-6,11H,7-8H2,1H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: ZBTSCWOYOVGUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chlorophenyl)-2-(3-methyl-1H-pyrazol-5-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7-(4-chlorophenyl)-2-(5-methyl-2H-pyrazol-3-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7-(4-chlorophenyl)-2-(3-methyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.897069
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0447686
• LogD (pH = 7.4): 2.0346973
• Log P: 2.0466404
• Molar Refractivity: 103.1874 cm^3
• Polarizability: 35.011227 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.89
• LOG S: -4.68
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 2