5-{[4-(2-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase编号: 653961
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c12C(N(Cc3cc4c(non4)cc3)CCc1[nH]cn2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1C1N(CCc2c1nc[nH]2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H19N5O/c1-13-4-2-3-5-15(13)20-19-17(21-12-22-19)8-9-25(20)11-14-6-7-16-18(10-14)24-26-23-16/h2-7,10,12,20H,8-9,11H2,1H3,(H,21,22)
• InChIKey: ACDDXQWVDODBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 5-{[4-(2-methylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 5-{[4-(2-methylphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• Acid pKa: 12.938837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1597223
• LogD (pH = 7.4): 3.0697281
• Log P: 3.1331792
• 摩尔折射率: 100.4193 cm^3
• 极化性: 38.8206 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 2.37
• LOG S: -3.74
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3