5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-indole

• ChemBase编号: 475623
• 分子式: C14H14N4
• 平均质量: 238.28776
• 单一同位素质量: 238.12184647
• SMILES: c12C(c3cc4c([nH]cc4)cc3)NCCc2[nH]cn1
• Canonical SMILES: C1NC(c2ccc3c(c2)cc[nH]3)c2c(C1)[nH]cn2
• InChI: InChI=1S/C14H14N4/c1-2-11-9(3-5-15-11)7-10(1)13-14-12(4-6-16-13)17-8-18-14/h1-3,5,7-8,13,15-16H,4,6H2,(H,17,18)
• InChIKey: RRTWGHODAFUTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-indole
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-indole
• 别名: 4-(1H-indol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.943829
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.548085
• LogD (pH = 7.4): 0.8908136
• Log P: 1.2609761
• 摩尔折射率: 70.4805 cm^3
• 极化性: 28.213339 Å^3
• 极化表面积: 56.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 0.74
• LOG S: -0.56
• 极化表面积: 56.5 Å^2
• 可自由旋转的化学键: 1