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

• ChemBase编号: 768644
• 分子式: C15H15F5N4O
• 平均质量: 362.297816
• 单一同位素质量: 362.11660222
• SMILES: c1(C(F)(F)F)c(cc(cc1F)NC(=O)NC(c1n(ncc1)C)CC)F
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1cc(F)c(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C15H15F5N4O/c1-3-11(12-4-5-21-24(12)2)23-14(25)22-8-6-9(16)13(10(17)7-8)15(18,19)20/h4-7,11H,3H2,1-2H3,(H2,22,23,25)
• InChIKey: BLHAYHMBNPKUSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.78
• LOG S: -5.07
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2

JChem

• 摩尔折射率: 93.2372 cm^3
• 极化性: 29.023933 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
• Acid pKa: 12.539706
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2756684
• LogD (pH = 7.4): 3.2757666
• Log P: 3.275771