3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}urea

• ChemBase编号: 379999
• 分子式: C12H14F3N7O
• 平均质量: 329.2810696
• 单一同位素质量: 329.12119276
• SMILES: c1(nnn(c1)CC)NC(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCn1nnc(c1)NC(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N7O/c1-3-22-6-10(20-21-22)19-11(23)16-5-9-17-7(2)4-8(18-9)12(13,14)15/h4,6H,3,5H2,1-2H3,(H2,16,19,23)
• InChIKey: ISWMTJHCYVPYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}urea
• IUPAC传统名: 3-(1-ethyl-1,2,3-triazol-4-yl)-1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}urea
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-N'-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.9083605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8158369
• LogD (pH = 7.4): 1.8157156
• Log P: 1.8158457
• 摩尔折射率: 87.7977 cm^3
• 极化性: 26.88571 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.2
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5