1-(2-chlorophenyl)-5-cyclobutyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 766660
• 分子式: C15H15ClN6
• 平均质量: 314.7728
• 单一同位素质量: 314.10467219
• SMILES: n1(c(nc(n1)Cn1ncnc1)C1CCC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1nc(nc1C1CCC1)Cn1cncn1
• InChI: InChI=1S/C15H15ClN6/c16-12-6-1-2-7-13(12)22-15(11-4-3-5-11)19-14(20-22)8-21-10-17-9-18-21/h1-2,6-7,9-11H,3-5,8H2
• InChIKey: OBGPBZCOVYCXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-5-cyclobutyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-chlorophenyl)-5-cyclobutyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2-chlorophenyl)-5-cyclobutyl-3-(1H-1,2,4-triazol-1-ylmethyl)-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): 3.0151622
• LogD (pH = 7.4): 3.015423
• Log P: 3.0154264
• 摩尔折射率: 97.0403 cm^3
• 极化性: 32.25611 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.56
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4