1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 734997
• 分子式: C16H16ClFN6
• 平均质量: 346.7898432
• 单一同位素质量: 346.11090044
• SMILES: n1(c(nc(n1)Cn1ncnc1)C1CCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1Cn1nc(nc1C1CCC1)Cn1ncnc1)Cl
• InChI: InChI=1S/C16H16ClFN6/c17-13-5-2-6-14(18)12(13)7-24-16(11-3-1-4-11)21-15(22-24)8-23-10-19-9-20-23/h2,5-6,9-11H,1,3-4,7-8H2
• InChIKey: NCAFLIHNDWZGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-5-cyclobutyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.11
• 极化表面积: 61.42 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2363372
• LogD (pH = 7.4): 3.2366579
• Log P: 3.236662
• 摩尔折射率: 112.411 cm^3
• 极化性: 33.084934 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5