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

• ChemBase编号: 739335
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N4O2/c22-17(23)16-7-14-15(20-10-19-14)9-21(16)6-5-11-8-18-13-4-2-1-3-12(11)13/h1-4,8,10,16,18H,5-7,9H2,(H,19,20)(H,22,23)
• InChIKey: RUNLQSPRNZXKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5285032
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3924952
• LogD (pH = 7.4): -1.3029475
• Log P: -1.2900397
• 摩尔折射率: 86.6148 cm^3
• 极化性: 34.210793 Å^3
• 极化表面积: 85.01 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: 1.09
• LOG S: -4.46
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4