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

• ChemBase编号: 521449
• 分子式: C18H17ClN6O
• 平均质量: 368.82018
• 单一同位素质量: 368.11523687
• SMILES: c1(c2nc3c([nH]2)CC(CNC3=O)c2ccc(cc2)Cl)n2c(nn1)CCC2
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nnc2n1CCC2
• InChI: InChI=1S/C18H17ClN6O/c19-12-5-3-10(4-6-12)11-8-13-15(18(26)20-9-11)22-16(21-13)17-24-23-14-2-1-7-25(14)17/h3-6,11H,1-2,7-9H2,(H,20,26)(H,21,22)
• InChIKey: GCHNOPZCNCULEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chlorophenyl)-2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-chlorophenyl)-2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-chlorophenyl)-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.7418556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5609462
• LogD (pH = 7.4): 1.4241136
• Log P: 1.563452
• 摩尔折射率: 120.4001 cm^3
• 极化性: 36.396862 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -4.96
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2