3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-{[2-(trifluoromethoxy)phenyl]methyl}urea

• ChemBase编号: 648438
• 分子式: C13H14F3N5O2
• 平均质量: 329.2777696
• 单一同位素质量: 329.10995937
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H14F3N5O2/c1-8-18-11(20-21(8)2)19-12(22)17-7-9-5-3-4-6-10(9)23-13(14,15)16/h3-6H,7H2,1-2H3,(H2,17,19,20,22)
• InChIKey: IDSZIFXOEGKZGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.799862
• LogD (pH = 7.4): 2.7998412
• Log P: 2.7998626
• 摩尔折射率: 84.6415 cm^3
• 极化性: 27.440338 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.98
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4