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

• ChemBase编号: 510345
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1ncccc1O)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H18N4O3/c1-26-13-5-2-4-12(10-13)18-21-14-7-9-23(11-15(14)22-18)19(25)17-16(24)6-3-8-20-17/h2-6,8,10,24H,7,9,11H2,1H3,(H,21,22)
• InChIKey: IUEZOPJAQHPJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyridin-3-ol
• 别名: 2-{[2-(3-methoxyphenyl)-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: 7.524473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8487376
• LogD (pH = 7.4): 1.8266618
• Log P: 2.0716128
• 摩尔折射率: 106.2893 cm^3
• 极化性: 36.865562 Å^3
• 极化表面积: 91.34 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: 2
• Log P: 1.92
• LOG S: -3.39
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 3