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

• ChemBase编号: 413339
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1c(cc2c(c1)CCC2)OCC
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-2-25-18-7-13-5-3-4-12(13)6-14(18)9-22-10-16-15(20-11-21-16)8-17(22)19(23)24/h6-7,11,17H,2-5,8-10H2,1H3,(H,20,21)(H,23,24)
• InChIKey: DKRDUNVZGJFYOP-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]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(6-ethoxy-2,3-dihydro-1H-inden-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: 1.3555875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.085226
• LogD (pH = 7.4): -0.11664638
• Log P: 0.09173731
• 摩尔折射率: 94.7003 cm^3
• 极化性: 36.254528 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: 2.24
• LOG S: -5.67
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5