3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 727118
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: C1(=O)NC(CC(=O)N2Cc3c([nH]cn3)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C16H16N4O2/c21-15(20-6-5-12-14(8-20)18-9-17-12)7-13-10-3-1-2-4-11(10)16(22)19-13/h1-4,9,13H,5-8H2,(H,17,18)(H,19,22)
• InChIKey: WJHYPFDYWDXXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,3-dihydroisoindol-1-one
• 别名: 3-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 12.437959
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8986824
• LogD (pH = 7.4): -0.3840463
• Log P: -0.36737475
• 摩尔折射率: 81.0002 cm^3
• 极化性: 30.385544 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.12
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2