5-[(1-ethyl-1H-indol-6-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 720989
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cc2n(ccc2cc1)CC)C(=O)O
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C18H20N4O2/c1-2-21-7-5-13-4-3-12(9-15(13)21)10-22-8-6-14-16(20-11-19-14)17(22)18(23)24/h3-5,7,9,11,17H,2,6,8,10H2,1H3,(H,19,20)(H,23,24)
• InChIKey: PMFOTVUNPYTJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-ethyl-1H-indol-6-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[(1-ethylindol-6-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(1-ethyl-1H-indol-6-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: 1.1217732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41495693
• LogD (pH = 7.4): -0.37800407
• Log P: -0.28400633
• 摩尔折射率: 91.6553 cm^3
• 极化性: 35.968227 Å^3
• 极化表面积: 74.15 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -4.66
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4