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

• ChemBase编号: 852865
• 分子式: C15H16F4N4O
• 平均质量: 344.3073528
• 单一同位素质量: 344.12602403
• SMILES: c1(cn(nc1)C)C(NC(=O)Nc1cc(C(F)(F)F)ccc1F)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)Nc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C15H16F4N4O/c1-3-12(9-7-20-23(2)8-9)21-14(24)22-13-6-10(15(17,18)19)4-5-11(13)16/h4-8,12H,3H2,1-2H3,(H2,21,22,24)
• InChIKey: SUIHDWAWXHLYCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.395359
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.212991
• LogD (pH = 7.4): 3.213025
• Log P: 3.2130678
• 摩尔折射率: 93.1433 cm^3
• 极化性: 29.15826 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: 3.14
• LOG S: -4.39
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5