1-{2-[1-(2-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 460669
• 分子式: C15H18ClN7
• 平均质量: 331.80332
• 单一同位素质量: 331.13122129
• SMILES: n1(nc(nc1CCn1nnnc1C)C(C)C)c1c(Cl)cccc1
• Canonical SMILES: CC(c1nn(c(n1)CCn1nnnc1C)c1ccccc1Cl)C
• InChI: InChI=1S/C15H18ClN7/c1-10(2)15-17-14(8-9-22-11(3)18-20-21-22)23(19-15)13-7-5-4-6-12(13)16/h4-7,10H,8-9H2,1-3H3
• InChIKey: CPPOPAOACCHRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{2-[2-(2-chlorophenyl)-5-isopropyl-1,2,4-triazol-3-yl]ethyl}-5-methyl-1,2,3,4-tetrazole
• 别名: 1-{2-[1-(2-chlorophenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-tetrazole

理论计算性质

JChem

• 摩尔折射率: 102.7807 cm^3
• 极化性: 33.81934 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2209735
• LogD (pH = 7.4): 3.2211146
• Log P: 3.2211163

Provided by Chembridge

• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.28