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

• ChemBase编号: 679057
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCN1c2c(CC1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1C(=O)O)nc[nH]2)CCN1CCc2c1cccc2
• InChI: InChI=1S/C18H20N4O3/c23-15(7-9-21-8-5-12-3-1-2-4-14(12)21)22-10-6-13-16(20-11-19-13)17(22)18(24)25/h1-4,11,17H,5-10H2,(H,19,20)(H,24,25)
• InChIKey: DWJBWNONLWXUFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2162702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49654022
• LogD (pH = 7.4): -1.7367646
• Log P: -0.43679732
• 摩尔折射率: 92.5186 cm^3
• 极化性: 34.671597 Å^3
• 极化表面积: 89.53 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: 0.32
• LOG S: -3.27
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4