5-[(2-chloro-4,5-difluorophenyl)methyl]-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 776058
• 分子式: C10H8ClF2N3
• 平均质量: 243.6404264
• 单一同位素质量: 243.03748139
• SMILES: c1(ncnn1C)Cc1c(cc(c(c1)F)F)Cl
• Canonical SMILES: Clc1cc(F)c(cc1Cc1ncnn1C)F
• InChI: InChI=1S/C10H8ClF2N3/c1-16-10(14-5-15-16)3-6-2-8(12)9(13)4-7(6)11/h2,4-5H,3H2,1H3
• InChIKey: NBXOEKQHAWCKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chloro-4,5-difluorophenyl)methyl]-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[(2-chloro-4,5-difluorophenyl)methyl]-1-methyl-1,2,4-triazole
• 别名: 5-(2-chloro-4,5-difluorobenzyl)-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): 2.5610368
• LogD (pH = 7.4): 2.5614343
• Log P: 2.5614393
• 摩尔折射率: 68.5357 cm^3
• 极化性: 20.78228 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.07
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2