9-ethyl-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-9H-carbazole

• ChemBase编号: 698639
• 分子式: C20H20N4
• 平均质量: 316.3996
• 单一同位素质量: 316.16879666
• SMILES: n1(c2c(c3c1cccc3)cc(C1c3nc[nH]c3CCN1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C20H20N4/c1-2-24-17-6-4-3-5-14(17)15-11-13(7-8-18(15)24)19-20-16(9-10-21-19)22-12-23-20/h3-8,11-12,19,21H,2,9-10H2,1H3,(H,22,23)
• InChIKey: RHJVTYOEYJRKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-9H-carbazole
• IUPAC传统名: 9-ethyl-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}carbazole
• 别名: 9-ethyl-3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-9H-carbazole

理论计算性质

JChem

• Acid pKa: 12.943979
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0627148
• LogD (pH = 7.4): 2.4970176
• Log P: 2.860338
• 摩尔折射率: 96.4535 cm^3
• 极化性: 39.41764 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: 3.12
• LOG S: -4.28
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 2