1-{[3-(trifluoromethyl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 630394
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: c1(c(n(nc1C)C)C)NC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O/c1-9-13(10(2)22(3)21-9)20-14(23)19-8-11-5-4-6-12(7-11)15(16,17)18/h4-7H,8H2,1-3H3,(H2,19,20,23)
• InChIKey: IOFRCAOOGVBQTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.393971
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4614644
• LogD (pH = 7.4): 2.4621487
• Log P: 2.4622
• 摩尔折射率: 93.7253 cm^3
• 极化性: 29.185196 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.94
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4