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

• ChemBase编号: 492273
• 分子式: C17H13FN6
• 平均质量: 320.3237232
• 单一同位素质量: 320.11857267
• SMILES: n1(c(nc(n1)c1ccccc1)Cn1ncnc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1Cn1cncn1)c1ccccc1
• InChI: InChI=1S/C17H13FN6/c18-14-8-4-5-9-15(14)24-16(10-23-12-19-11-20-23)21-17(22-24)13-6-2-1-3-7-13/h1-9,11-12H,10H2
• InChIKey: PDDYJCOHWMEFLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-3-phenyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-fluorophenyl)-3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2-fluorophenyl)-3-phenyl-5-(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): 3.305891
• LogD (pH = 7.4): 3.3061094
• Log P: 3.306112
• 摩尔折射率: 111.2384 cm^3
• 极化性: 33.73228 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: 3.32
• LOG S: -4.37
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4