2-[5-(2-chloro-4,5-difluorophenyl)-1-cyclohexyl-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 765880
• 分子式: C16H17ClF2N4O
• 平均质量: 354.7821864
• 单一同位素质量: 354.1058953
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)c1c(cc(c(c1)F)F)Cl
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cc(F)c(cc1Cl)F)C1CCCCC1
• InChI: InChI=1S/C16H17ClF2N4O/c17-11-7-13(19)12(18)6-10(11)16-21-15(8-14(20)24)22-23(16)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H2,20,24)
• InChIKey: OVCBAPKKDCDZMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-chloro-4,5-difluorophenyl)-1-cyclohexyl-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(2-chloro-4,5-difluorophenyl)-1-cyclohexyl-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(2-chloro-4,5-difluorophenyl)-1-cyclohexyl-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.005536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8316634
• LogD (pH = 7.4): 3.8316753
• Log P: 3.8316755
• 摩尔折射率: 108.2796 cm^3
• 极化性: 33.00713 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4