9-ethyl-3-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}-9H-carbazole

• ChemBase编号: 482232
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1(c(c2cc3c(n(c4c3cccc4)CC)cc2)ncc1)C(c1n(cnn1)C)C
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)c1nccn1C(c1nncn1C)C
• InChI: InChI=1S/C22H22N6/c1-4-27-19-8-6-5-7-17(19)18-13-16(9-10-20(18)27)22-23-11-12-28(22)15(2)21-25-24-14-26(21)3/h5-15H,4H2,1-3H3
• InChIKey: WBURIWZLOWIGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-3-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}-9H-carbazole
• IUPAC传统名: 9-ethyl-3-{1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl}carbazole
• 别名: 9-ethyl-3-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}-9H-carbazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7702532
• LogD (pH = 7.4): 3.2953186
• Log P: 3.3125043
• 摩尔折射率: 122.5718 cm^3
• 极化性: 44.70092 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.97
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4