5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 332655
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1c(cc(c(c1)OCC)OC)Cl
• Canonical SMILES: CCOc1cc(CN2Cc3[nH]cnc3CC2C(=O)O)c(cc1OC)Cl
• InChI: InChI=1S/C17H20ClN3O4/c1-3-25-16-4-10(11(18)5-15(16)24-2)7-21-8-13-12(19-9-20-13)6-14(21)17(22)23/h4-5,9,14H,3,6-8H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: VOXRJMNLQOELOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(2-chloro-5-ethoxy-4-methoxybenzyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.81324077
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.016810913
• LogD (pH = 7.4): -0.6291047
• Log P: 0.087773845
• 摩尔折射率: 93.0871 cm^3
• 极化性: 36.07163 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.86
• LOG S: -5.53
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6