3-(1-propyl-1H-pyrazol-5-yl)-1-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 552584
• 分子式: C14H16F3N5O
• 平均质量: 327.3049496
• 单一同位素质量: 327.13069482
• SMILES: c1(NC(=O)NC(C(F)(F)F)c2cnccc2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1NC(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C14H16F3N5O/c1-2-8-22-11(5-7-19-22)20-13(23)21-12(14(15,16)17)10-4-3-6-18-9-10/h3-7,9,12H,2,8H2,1H3,(H2,20,21,23)
• InChIKey: NRMMLPCWFZKQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-propyl-1H-pyrazol-5-yl)-1-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]urea
• IUPAC传统名: 3-(2-propylpyrazol-3-yl)-1-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]urea
• 别名: N-(1-propyl-1H-pyrazol-5-yl)-N'-(2,2,2-trifluoro-1-pyridin-3-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.270376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9581354
• LogD (pH = 7.4): 2.018392
• Log P: 2.019232
• 摩尔折射率: 89.4997 cm^3
• 极化性: 28.529222 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.29
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6