4-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 602001
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C18H19N3O2/c1-18(2,23)8-6-13-4-3-5-14(10-13)17(22)21-9-7-15-16(11-21)20-12-19-15/h3-5,10,12,23H,7,9,11H2,1-2H3,(H,19,20)
• InChIKey: OBUSUHRZIZCNGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 2-methyl-4-[3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)phenyl]but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 12.421866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56236917
• LogD (pH = 7.4): 1.0768845
• Log P: 1.0935473
• 摩尔折射率: 86.7773 cm^3
• 极化性: 33.081787 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.94
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3