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

• ChemBase编号: 613020
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(C2N(Cc3c(ccc(c3)C)O)CCc3c2nc[nH]3)nc2c([nH]1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)CN1CCc2c(C1c1nc3c([nH]1)cccc3)nc[nH]2)O
• InChI: InChI=1S/C21H21N5O/c1-13-6-7-18(27)14(10-13)11-26-9-8-17-19(23-12-22-17)20(26)21-24-15-4-2-3-5-16(15)25-21/h2-7,10,12,20,27H,8-9,11H2,1H3,(H,22,23)(H,24,25)
• InChIKey: NBKNIKMIEWAWNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.075788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1642919
• LogD (pH = 7.4): 3.0766773
• Log P: 3.1433942
• 摩尔折射率: 104.7111 cm^3
• 极化性: 41.11018 Å^3
• 极化表面积: 80.83 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: 4
• 质子供体: 3
• Log P: 1.99
• LOG S: -1.93
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 3