6-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyridine-3-carboxylic acid

• ChemBase编号: 343431
• 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(c1ncc(C(=O)O)cc1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C19H18N4O3/c1-26-14-4-2-3-12(9-14)18-21-15-7-8-23(11-16(15)22-18)17-6-5-13(10-20-17)19(24)25/h2-6,9-10H,7-8,11H2,1H3,(H,21,22)(H,24,25)
• InChIKey: OUFUGZQSVDWXEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.977799
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3039085
• LogD (pH = 7.4): -0.23709925
• Log P: 0.45491388
• 摩尔折射率: 107.8069 cm^3
• 极化性: 36.80671 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.78
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4