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

• ChemBase编号: 472123
• 分子式: C13H15ClFN3
• 平均质量: 267.7297032
• 单一同位素质量: 267.0938534
• SMILES: n1c(n(nc1C(C)C)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cc1nc(nn1C)C(C)C
• InChI: InChI=1S/C13H15ClFN3/c1-8(2)13-16-12(18(3)17-13)6-9-4-5-10(15)7-11(9)14/h4-5,7-8H,6H2,1-3H3
• InChIKey: IWCHZQRNDWLBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(2-chloro-4-fluorophenyl)methyl]-3-isopropyl-1-methyl-1,2,4-triazole
• 别名: 5-(2-chloro-4-fluorobenzyl)-3-isopropyl-1-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0958214
• LogD (pH = 7.4): 4.0960636
• Log P: 4.096067
• 摩尔折射率: 82.1451 cm^3
• 极化性: 26.38847 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.29
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3