1-(2-chlorophenyl)-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 658576
• 分子式: C17H17ClN8
• 平均质量: 368.82348
• 单一同位素质量: 368.12647026
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1c(Cl)cccc1)C(n1ncc(c1)C)C
• Canonical SMILES: Cc1cnn(c1)C(c1nc(nn1c1ccccc1Cl)Cn1cncn1)C
• InChI: InChI=1S/C17H17ClN8/c1-12-7-20-25(8-12)13(2)17-22-16(9-24-11-19-10-21-24)23-26(17)15-6-4-3-5-14(15)18/h3-8,10-11,13H,9H2,1-2H3
• InChIKey: VCABDGJWUUDZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-chlorophenyl)-5-[1-(4-methylpyrazol-1-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2-chlorophenyl)-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9309196
• LogD (pH = 7.4): 2.9312391
• Log P: 2.9312432
• 摩尔折射率: 122.9775 cm^3
• 极化性: 37.47724 Å^3
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.93
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 5