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

• ChemBase编号: 743603
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: c12C(c3cc4n(ccc4cc3)CC)NCCc2[nH]cn1
• Canonical SMILES: CCn1ccc2c1cc(cc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H18N4/c1-2-20-8-6-11-3-4-12(9-14(11)20)15-16-13(5-7-17-15)18-10-19-16/h3-4,6,8-10,15,17H,2,5,7H2,1H3,(H,18,19)
• InChIKey: UFPYKCIZZQPCIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.94397
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.037040867
• LogD (pH = 7.4): 1.4740809
• Log P: 1.8414601
• 摩尔折射率: 80.1258 cm^3
• 极化性: 31.822317 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.74
• LOG S: -1.62
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 2