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

• ChemBase编号: 670748
• 分子式: C15H18F3N5OS
• 平均质量: 373.3965296
• 单一同位素质量: 373.11841588
• SMILES: c1(n(nc(n1)CCSC)c1ccc(C(F)(F)F)cc1)CN(C(=O)N)C
• Canonical SMILES: CSCCc1nn(c(n1)CN(C(=O)N)C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N5OS/c1-22(14(19)24)9-13-20-12(7-8-25-2)21-23(13)11-5-3-10(4-6-11)15(16,17)18/h3-6H,7-9H2,1-2H3,(H2,19,24)
• InChIKey: HKKPPMMPNIGSEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.499045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8279595
• LogD (pH = 7.4): 2.8279715
• Log P: 2.8279717
• 摩尔折射率: 92.0907 cm^3
• 极化性: 34.023273 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.55
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7