5-[(3-chloro-2,6-difluorophenyl)methyl]-3-methyl-1-propyl-1H-1,2,4-triazole

• ChemBase编号: 697726
• 分子式: C13H14ClF2N3
• 平均质量: 285.7201664
• 单一同位素质量: 285.08443158
• SMILES: c1(nc(nn1CCC)C)Cc1c(c(ccc1F)Cl)F
• Canonical SMILES: CCCn1nc(nc1Cc1c(F)ccc(c1F)Cl)C
• InChI: InChI=1S/C13H14ClF2N3/c1-3-6-19-12(17-8(2)18-19)7-9-11(15)5-4-10(14)13(9)16/h4-5H,3,6-7H2,1-2H3
• InChIKey: DGJGKEGUQIGHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-chloro-2,6-difluorophenyl)methyl]-3-methyl-1-propyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[(3-chloro-2,6-difluorophenyl)methyl]-3-methyl-1-propyl-1,2,4-triazole
• 别名: 5-(3-chloro-2,6-difluorobenzyl)-3-methyl-1-propyl-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): 3.9001424
• LogD (pH = 7.4): 3.900396
• Log P: 3.9003992
• 摩尔折射率: 82.4327 cm^3
• 极化性: 26.172567 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.08
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4