(3-chlorophenyl)[1-(3-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methanol

• ChemBase编号: 516635
• 分子式: C16H13ClFN3O
• 平均质量: 317.7453232
• 单一同位素质量: 317.07311795
• SMILES: c1(n(nc(n1)C)c1cc(F)ccc1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(c1nc(nn1c1cccc(c1)F)C)O
• InChI: InChI=1S/C16H13ClFN3O/c1-10-19-16(15(22)11-4-2-5-12(17)8-11)21(20-10)14-7-3-6-13(18)9-14/h2-9,15,22H,1H3
• InChIKey: RWIBUAVPTCCJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-chlorophenyl)[1-(3-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methanol
• IUPAC传统名: (3-chlorophenyl)[2-(3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanol
• 别名: (3-chlorophenyl)[1-(3-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.584903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.853992
• LogD (pH = 7.4): 3.8539948
• Log P: 3.8539977
• 摩尔折射率: 83.7402 cm^3
• 极化性: 31.871553 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.21
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3