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

• ChemBase编号: 672857
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1c(cc2c(c1)CCC2)OCC
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C19H23N3O3/c1-2-25-16-9-13-5-3-4-12(13)8-14(16)10-22-7-6-15-17(21-11-20-15)18(22)19(23)24/h8-9,11,18H,2-7,10H2,1H3,(H,20,21)(H,23,24)
• InChIKey: XWZLQAISEHGMKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0593085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5371796
• LogD (pH = 7.4): 0.3023967
• Log P: 0.63657695
• 摩尔折射率: 95.0165 cm^3
• 极化性: 36.177826 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -5.39
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5