1-[3,5-dimethyl-1-({3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}methyl)-1H-pyrazol-4-yl]ethan-1-one

• ChemBase编号: 387090
• 分子式: C15H20F3N5OS
• 平均质量: 375.4124096
• 单一同位素质量: 375.13406595
• SMILES: n1(nc(c(c1C)C(=O)C)C)Cc1n(nc(n1)CCSC)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)Cn1nc(c(c1C)C(=O)C)C)CC(F)(F)F
• InChI: InChI=1S/C15H20F3N5OS/c1-9-14(11(3)24)10(2)22(20-9)7-13-19-12(5-6-25-4)21-23(13)8-15(16,17)18/h5-8H2,1-4H3
• InChIKey: RSTXBKWDCZWVOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-dimethyl-1-({3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}methyl)-1H-pyrazol-4-yl]ethan-1-one
• IUPAC传统名: 1-[3,5-dimethyl-1-({5-[2-(methylsulfanyl)ethyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}methyl)pyrazol-4-yl]ethanone
• 别名: 1-(3,5-dimethyl-1-{[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.32097
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1673188
• LogD (pH = 7.4): 2.1679409
• Log P: 2.167949
• 摩尔折射率: 114.2782 cm^3
• 极化性: 33.207954 Å^3
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.23
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 8