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

• ChemBase编号: 427300
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CC(=O)O
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CC(=O)O
• InChI: InChI=1S/C15H17N3O3/c1-21-11-4-2-3-10(7-11)15-16-12-5-6-18(9-14(19)20)8-13(12)17-15/h2-4,7H,5-6,8-9H2,1H3,(H,16,17)(H,19,20)
• InChIKey: XYDCNENXCNFQBX-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]pyridin-5-yl]acetic acid
• IUPAC传统名: [2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]acetic acid
• 别名: [2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3149256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7640754
• LogD (pH = 7.4): -1.8328568
• Log P: -1.7293777
• 摩尔折射率: 87.9802 cm^3
• 极化性: 30.365114 Å^3
• 极化表面积: 78.45 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: 1.68
• LOG S: -4.8
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4