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

• ChemBase编号: 596387
• 分子式: C14H14ClFN6
• 平均质量: 320.7525632
• 单一同位素质量: 320.09525038
• SMILES: n1(c(nc(n1)C)CCCn1ncnc1)c1c(c(Cl)ccc1)F
• Canonical SMILES: Cc1nn(c(n1)CCCn1cncn1)c1cccc(c1F)Cl
• InChI: InChI=1S/C14H14ClFN6/c1-10-19-13(6-3-7-21-9-17-8-18-21)22(20-10)12-5-2-4-11(15)14(12)16/h2,4-5,8-9H,3,6-7H2,1H3
• InChIKey: HICJKMCLQLWBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-fluorophenyl)-3-methyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chloro-2-fluorophenyl)-3-methyl-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
• 别名: 1-(3-chloro-2-fluorophenyl)-3-methyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-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): 2.4915247
• LogD (pH = 7.4): 2.4920342
• Log P: 2.4920406
• 摩尔折射率: 94.7109 cm^3
• 极化性: 30.810873 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.84
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5