(5-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase编号: 838806
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1cc3nc([nH]c3cc1)CO)C2
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-12-19-22-15-7-6-14(10-17(15)23-19)21(28)26-9-8-16-18(11-26)25-20(24-16)13-4-2-1-3-5-13/h1-7,10,27H,8-9,11-12H2,(H,22,23)(H,24,25)
• InChIKey: VKLLRCSTGNOTIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.653274
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0597261
• LogD (pH = 7.4): 1.3023833
• Log P: 1.3067465
• 摩尔折射率: 115.4275 cm^3
• 极化性: 41.403915 Å^3
• 极化表面积: 97.9 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: 0.44
• LOG S: -2.3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 3