1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 524860
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C(=O)CCc1ccncc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H22N4O2/c1-27-17-5-3-16(4-6-17)21-23-18-10-13-25(14-19(18)24-21)20(26)7-2-15-8-11-22-12-9-15/h3-6,8-9,11-12H,2,7,10,13-14H2,1H3,(H,23,24)
• InChIKey: MCSBPBKQUZPDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 2-(4-methoxyphenyl)-5-(3-pyridin-4-ylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3860066
• LogD (pH = 7.4): 1.7577026
• Log P: 1.764062
• 摩尔折射率: 113.3328 cm^3
• 极化性: 40.14034 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.4
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5