1-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}urea

• ChemBase编号: 723096
• 分子式: C13H13F3N4OS
• 平均质量: 330.3287296
• 单一同位素质量: 330.07621672
• SMILES: c1(sc(nn1)C)NC(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)C(F)(F)F)C)Nc1nnc(s1)C
• InChI: InChI=1S/C13H13F3N4OS/c1-8-18-19-11(22-8)17-12(21)20(2)7-9-4-3-5-10(6-9)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,19,21)
• InChIKey: KZYQWHKDXFVSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}urea
• IUPAC传统名: 1-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}urea
• 别名: N-methyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(trifluoromethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 10.304707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5094373
• LogD (pH = 7.4): 2.5089316
• Log P: 2.5094452
• 摩尔折射率: 79.2226 cm^3
• 极化性: 27.772717 Å^3
• 极化表面积: 58.12 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: 2.64
• LOG S: -3.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3