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

• ChemBase编号: 436976
• 分子式: C16H15N3O5
• 平均质量: 329.3074
• 单一同位素质量: 329.1011706
• SMILES: C1(N(C(=O)Cc2cc3c(OCO3)cc2)CCc2c1nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H15N3O5/c20-13(6-9-1-2-11-12(5-9)24-8-23-11)19-4-3-10-14(18-7-17-10)15(19)16(21)22/h1-2,5,7,15H,3-4,6,8H2,(H,17,18)(H,21,22)
• InChIKey: VWGGSKKFVKLPDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7612786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1099979
• LogD (pH = 7.4): -2.3575404
• Log P: -0.97857624
• 摩尔折射率: 81.0709 cm^3
• 极化性: 31.360754 Å^3
• 极化表面积: 104.75 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: 6
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.92
• 极化表面积: 104.75 Å^2
• 可自由旋转的化学键: 3