1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

• ChemBase编号: 592875
• 分子式: C16H17F5N4O
• 平均质量: 376.324396
• 单一同位素质量: 376.13225228
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)N(CCCc2cn(nc2)C)C)c(c1)F)F
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1cc(F)c(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H17F5N4O/c1-24(5-3-4-10-8-22-25(2)9-10)15(26)23-14-7-12(17)11(6-13(14)18)16(19,20)21/h6-9H,3-5H2,1-2H3,(H,23,26)
• InChIKey: KZXFVBYXQOFECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea
• IUPAC传统名: 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea
• 别名: N'-[2,5-difluoro-4-(trifluoromethyl)phenyl]-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.189721
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3734734
• LogD (pH = 7.4): 3.37351
• Log P: 3.373578
• 摩尔折射率: 98.6696 cm^3
• 极化性: 30.81759 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6