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

• ChemBase编号: 847640
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CCC(=O)O
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CCC(=O)O
• InChI: InChI=1S/C16H19N3O3/c1-22-12-4-2-3-11(9-12)16-17-13-5-7-19(8-6-15(20)21)10-14(13)18-16/h2-4,9H,5-8,10H2,1H3,(H,17,18)(H,20,21)
• InChIKey: PSSYIJXGUMLQGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2515223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.462206
• LogD (pH = 7.4): -1.6054776
• Log P: -1.4605863
• 摩尔折射率: 92.6796 cm^3
• 极化性: 32.203606 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -4.97
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5