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

• ChemBase ID: 488398
• Molecular Formular: C15H13ClN6O2
• Molecular Mass: 344.75572
• Monoisotopic Mass: 344.07885137
• SMILES: c12nc(c3[nH]c(=O)[nH]n3)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H13ClN6O2/c16-9-3-1-7(2-4-9)8-5-10-11(14(23)17-6-8)19-12(18-10)13-20-15(24)22-21-13/h1-4,8H,5-6H2,(H,17,23)(H,18,19)(H2,20,21,22,24)
• InChIKey: AJXDWQAKYFGIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0404563
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.3540245
• LogD (pH = 7.4): 0.93809086
• Log P: 1.3649299
• Molar Refractivity: 87.1847 cm^3
• Polarizability: 32.318016 Å^3
• Polar Surface Area: 111.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.55
• LOG S: -3.04
• Polar Surface Area: 119.32 Å^2
• Rotatable Bonds: 2