3-(2-methylpropyl)-1-phenyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 452100
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1(nc(nc1CCCn1ncnc1)CC(C)C)c1ccccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCCn1cncn1)c1ccccc1)C
• InChI: InChI=1S/C17H22N6/c1-14(2)11-16-20-17(9-6-10-22-13-18-12-19-22)23(21-16)15-7-4-3-5-8-15/h3-5,7-8,12-14H,6,9-11H2,1-2H3
• InChIKey: KUVIDNYKTIGREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-1-phenyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methylpropyl)-1-phenyl-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
• 别名: 3-isobutyl-1-phenyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.157544
• LogD (pH = 7.4): 3.1580157
• Log P: 3.1580217
• 摩尔折射率: 103.4662 cm^3
• 极化性: 34.693268 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.26
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7