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

• ChemBase ID: 779436
• Molecular Formular: C19H18ClN5O
• Molecular Mass: 367.83212
• Monoisotopic Mass: 367.1199879
• SMILES: c12nc(c3n[nH]c4c3CCC4)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H18ClN5O/c20-12-6-4-10(5-7-12)11-8-15-17(19(26)21-9-11)23-18(22-15)16-13-2-1-3-14(13)24-25-16/h4-7,11H,1-3,8-9H2,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: OSOARFGKJFHNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.093799
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1515772
• LogD (pH = 7.4): 3.0834866
• Log P: 3.1528986
• Molar Refractivity: 111.2591 cm^3
• Polarizability: 37.898106 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: 3.18
• LOG S: -5.66
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 2