1-(3-chloro-2-fluorophenyl)-3-(2-methylpropyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 714531
• 分子式: C16H18ClFN6
• 平均质量: 348.8057232
• 单一同位素质量: 348.12655051
• SMILES: n1(c(nc(n1)CC(C)C)CCn1ncnc1)c1c(c(Cl)ccc1)F
• Canonical SMILES: CC(Cc1nn(c(n1)CCn1cncn1)c1cccc(c1F)Cl)C
• InChI: InChI=1S/C16H18ClFN6/c1-11(2)8-14-21-15(6-7-23-10-19-9-20-23)24(22-14)13-5-3-4-12(17)16(13)18/h3-5,9-11H,6-8H2,1-2H3
• InChIKey: OMRAUYVDXSYJIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-fluorophenyl)-3-(2-methylpropyl)-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chloro-2-fluorophenyl)-3-(2-methylpropyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(3-chloro-2-fluorophenyl)-3-isobutyl-5-[2-(1H-1,2,4-triazol-1-yl)ethyl]-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): 3.5944757
• LogD (pH = 7.4): 3.5948758
• Log P: 3.594881
• 摩尔折射率: 103.7324 cm^3
• 极化性: 34.468296 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.96
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6