2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridin-3-ol

• ChemBase编号: 777606
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1ncccc1O)C2
• Canonical SMILES: Oc1cccnc1C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C17H15N5O2/c23-14-4-2-7-19-15(14)17(24)22-8-5-12-13(10-22)21-16(20-12)11-3-1-6-18-9-11/h1-4,6-7,9,23H,5,8,10H2,(H,20,21)
• InChIKey: WUHVBRQTJIEMHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5225396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83648235
• LogD (pH = 7.4): 0.7682862
• Log P: 1.0116118
• 摩尔折射率: 97.6692 cm^3
• 极化性: 33.456406 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.12
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2