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

• ChemBase编号: 607153
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1c(c(c(cc1)OCC)C)OCC
• Canonical SMILES: Cc1c(OCC)c(CN2CCc3c(C2C(=O)O)nc[nH]3)ccc1OCC
• InChI: InChI=1S/C19H25N3O4/c1-4-25-15-7-6-13(18(12(15)3)26-5-2)10-22-9-8-14-16(21-11-20-14)17(22)19(23)24/h6-7,11,17H,4-5,8-10H2,1-3H3,(H,20,21)(H,23,24)
• InChIKey: GIMVLETYTSWOOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.76443344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3845616
• LogD (pH = 7.4): 0.0334742
• Log P: 0.46546358
• 摩尔折射率: 98.3883 cm^3
• 极化性: 37.675896 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.58
• LOG S: -5.24
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7