1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]urea

• ChemBase编号: 502060
• 分子式: C15H16F4N4O
• 平均质量: 344.3073528
• 单一同位素质量: 344.12602403
• SMILES: n1(ncc(c1)NC(=O)NCc1c(C(F)(F)F)ccc(c1)F)C(C)C
• Canonical SMILES: O=C(Nc1cnn(c1)C(C)C)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C15H16F4N4O/c1-9(2)23-8-12(7-21-23)22-14(24)20-6-10-5-11(16)3-4-13(10)15(17,18)19/h3-5,7-9H,6H2,1-2H3,(H2,20,22,24)
• InChIKey: BARBOBGUWPJFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]urea
• IUPAC传统名: 1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(1-isopropylpyrazol-4-yl)urea
• 别名: N-[5-fluoro-2-(trifluoromethyl)benzyl]-N'-(1-isopropyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.393499
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.047334
• LogD (pH = 7.4): 3.047311
• Log P: 3.0473533
• 摩尔折射率: 93.3679 cm^3
• 极化性: 29.159609 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.18
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5