7-(3-methoxyphenyl)-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 728585
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(c2nc3c([nH]2)CC(c2cc(OC)ccc2)CNC3=O)n2c(nn1)cccc2
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nnc2n1cccc2
• InChI: InChI=1S/C20H18N6O2/c1-28-14-6-4-5-12(9-14)13-10-15-17(20(27)21-11-13)23-18(22-15)19-25-24-16-7-2-3-8-26(16)19/h2-9,13H,10-11H2,1H3,(H,21,27)(H,22,23)
• InChIKey: QUNZYKCVISFSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxyphenyl)-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(3-methoxyphenyl)-2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(3-methoxyphenyl)-2-[1,2,4]triazolo[4,3-a]pyridin-3-yl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.7086225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1302638
• LogD (pH = 7.4): 0.9845794
• Log P: 1.1327659
• 摩尔折射率: 126.7494 cm^3
• 极化性: 38.51068 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.68
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 3