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

• ChemBase编号: 453027
• 分子式: C14H16F3N5O
• 平均质量: 327.3049496
• 单一同位素质量: 327.13069482
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H16F3N5O/c1-3-22-9-18-12(20-22)19-13(23)21(2)8-10-5-4-6-11(7-10)14(15,16)17/h4-7,9H,3,8H2,1-2H3,(H,19,20,23)
• InChIKey: SXSSZIWSOMSGFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.64163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7040184
• LogD (pH = 7.4): 2.7039952
• Log P: 2.7040188
• 摩尔折射率: 92.7495 cm^3
• 极化性: 28.533932 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.89
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4