2-{5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 504503
• 分子式: C12H14F3N5O2S
• 平均质量: 349.3320696
• 单一同位素质量: 349.08203037
• SMILES: c1(c2n(nc(n2)CCSC)CC(=O)O)cc(n(n1)C)C(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)c1nn(c(c1)C(F)(F)F)C)CC(=O)O
• InChI: InChI=1S/C12H14F3N5O2S/c1-19-8(12(13,14)15)5-7(17-19)11-16-9(3-4-23-2)18-20(11)6-10(21)22/h5H,3-4,6H2,1-2H3,(H,21,22)
• InChIKey: ZEVZNEICCDMCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-[2-(methylthio)ethyl]-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8741117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58729523
• LogD (pH = 7.4): -1.0375116
• Log P: 2.2189512
• 摩尔折射率: 111.4099 cm^3
• 极化性: 29.177536 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.67
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7