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

• ChemBase编号: 581074
• 分子式: C15H16F4N4O
• 平均质量: 344.3073528
• 单一同位素质量: 344.12602403
• SMILES: c1(n(ncc1)C(C)C)NC(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: O=C(Nc1ccnn1C(C)C)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F4N4O/c1-9(2)23-13(3-4-21-23)22-14(24)20-8-10-5-11(15(17,18)19)7-12(16)6-10/h3-7,9H,8H2,1-2H3,(H2,20,22,24)
• InChIKey: KVHYTMQLCCCJHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.298219
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1365812
• LogD (pH = 7.4): 3.136643
• Log P: 3.1366444
• 摩尔折射率: 92.6212 cm^3
• 极化性: 29.160292 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: 2.85
• LOG S: -4.14
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5