1-(3-chloro-4-fluorophenyl)-3-cyclopropyl-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 635597
• 分子式: C14H12ClFN6
• 平均质量: 318.7366832
• 单一同位素质量: 318.07960031
• SMILES: c1(n(nc(n1)C1CC1)c1cc(c(cc1)F)Cl)Cn1nccn1
• Canonical SMILES: Fc1ccc(cc1Cl)n1nc(nc1Cn1nccn1)C1CC1
• InChI: InChI=1S/C14H12ClFN6/c15-11-7-10(3-4-12(11)16)22-13(8-21-17-5-6-18-21)19-14(20-22)9-1-2-9/h3-7,9H,1-2,8H2
• InChIKey: GEHAZDFMZDQNPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorophenyl)-3-cyclopropyl-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-3-cyclopropyl-5-(1,2,3-triazol-2-ylmethyl)-1,2,4-triazole
• 别名: 2-{[1-(3-chloro-4-fluorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9812555
• LogD (pH = 7.4): 2.9812799
• Log P: 2.9812803
• 摩尔折射率: 92.4102 cm^3
• 极化性: 30.160097 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: 2.24
• LOG S: -3.44
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4