5-(1-benzofuran-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 652254
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: C1(c2c([nH]cn2)CCN1Cc1oc2c(c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C16H15N3O3/c20-16(21)15-14-12(17-9-18-14)5-6-19(15)8-11-7-10-3-1-2-4-13(10)22-11/h1-4,7,9,15H,5-6,8H2,(H,17,18)(H,20,21)
• InChIKey: ANDMIBPRKRRSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzofuran-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(1-benzofuran-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-(1-benzofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.928494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.01140251
• LogD (pH = 7.4): -0.71442556
• Log P: -0.015558457
• 摩尔折射率: 79.6421 cm^3
• 极化性: 31.544933 Å^3
• 极化表面积: 82.36 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: 0.8
• LOG S: -4.12
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 3