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

• ChemBase编号: 406983
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2Cc3[nH]cnc3CC2C(=O)O)cc2c1OCO2
• InChI: InChI=1S/C16H17N3O5/c1-22-13-2-9(3-14-15(13)24-8-23-14)5-19-6-11-10(17-7-18-11)4-12(19)16(20)21/h2-3,7,12H,4-6,8H2,1H3,(H,17,18)(H,20,21)
• InChIKey: MJNKAAWNYWVOLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.7527911
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4956229
• LogD (pH = 7.4): -1.8317949
• Log P: -1.3507226
• 摩尔折射率: 82.8374 cm^3
• 极化性: 32.322933 Å^3
• 极化表面积: 96.91 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: 7
• 质子供体: 2
• Log P: 0.7
• LOG S: -4.28
• 极化表面积: 96.91 Å^2
• 可自由旋转的化学键: 4