8-[3-(2-methylpropyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase编号: 332616
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1(c(nc(n1)CC(C)C)CCn1ncnc1)c1c2ncccc2ccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCn1cncn1)c1cccc2c1nccc2)C
• InChI: InChI=1S/C19H21N7/c1-14(2)11-17-23-18(8-10-25-13-20-12-22-25)26(24-17)16-7-3-5-15-6-4-9-21-19(15)16/h3-7,9,12-14H,8,10-11H2,1-2H3
• InChIKey: AJJIEEQUCWXDLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-methylpropyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC传统名: 8-[3-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-1-yl]quinoline
• 别名: 8-{3-isobutyl-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0352223
• LogD (pH = 7.4): 3.0379038
• Log P: 3.037938
• 摩尔折射率: 112.6325 cm^3
• 极化性: 39.481495 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.15
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6