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

• ChemBase编号: 656898
• 分子式: C11H18F3N5OS
• 平均质量: 325.3537296
• 单一同位素质量: 325.11841588
• SMILES: n1(c(nc(n1)CCSC)CNC(=O)N(C)C)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)CNC(=O)N(C)C)CC(F)(F)F
• InChI: InChI=1S/C11H18F3N5OS/c1-18(2)10(20)15-6-9-16-8(4-5-21-3)17-19(9)7-11(12,13)14/h4-7H2,1-3H3,(H,15,20)
• InChIKey: ZRXZQAYRVZIYLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.4808683
• Log P: 1.4808693
• 摩尔折射率: 87.0055 cm^3
• 极化性: 27.581987 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.1852665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4808435

Provided by Chembridge

• Log P: 1.53
• LOG S: -2.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1