1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)ethenyl]urea

• ChemBase编号: 95695
• 分子式: C16H13ClF6N4O
• 平均质量: 426.7440392
• 单一同位素质量: 426.06820806
• SMILES: n1(c(c(c(n1)C)/C=C/NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)C
• Canonical SMILES: O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N/C=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H13ClF6N4O/c1-8-12(13(17)27(2)26-8)3-4-24-14(28)25-11-6-9(15(18,19)20)5-10(7-11)16(21,22)23/h3-7H,1-2H3,(H2,24,25,28)
• InChIKey: VHEWEAWJUSHWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)ethenyl]urea
• IUPAC传统名: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethenyl]urea
• 别名: N-[2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)vinyl]-N'-[3,5-di(trifluoromethyl)phenyl]urea

登记号

• MDL号: MFCD00105281
• PubChem SID: 162082344
• PubChem CID: 5709183

理论计算性质

• Acid pKa: 12.658528
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8426683
• LogD (pH = 7.4): 3.8428776
• Log P: 3.8428826
• 摩尔折射率: 104.2033 cm^3
• 极化性: 32.555824 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true