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

• ChemBase编号: 673740
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N4O3/c23-17(6-5-11-8-19-13-4-2-1-3-12(11)13)22-9-15-14(20-10-21-15)7-16(22)18(24)25/h1-4,8,10,16,19H,5-7,9H2,(H,20,21)(H,24,25)
• InChIKey: PLAUUPDDJOHAKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7045379
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.45066237
• LogD (pH = 7.4): -1.6777292
• Log P: -0.37055472
• 摩尔折射率: 90.8413 cm^3
• 极化性: 35.817097 Å^3
• 极化表面积: 102.08 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: 3
• Log P: 0.84
• LOG S: -2.38
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 4