3-methyl-3-[3-(1H-pyrazol-1-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 647900
• 分子式: C15H17F3N4OS
• 平均质量: 358.3818896
• 单一同位素质量: 358.10751684
• SMILES: C(=O)(Nc1cc(SC(F)(F)F)ccc1)N(CCCn1nccc1)C
• Canonical SMILES: O=C(N(CCCn1cccn1)C)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C15H17F3N4OS/c1-21(8-4-10-22-9-3-7-19-22)14(23)20-12-5-2-6-13(11-12)24-15(16,17)18/h2-3,5-7,9,11H,4,8,10H2,1H3,(H,20,23)
• InChIKey: DLHOAHLTPLFCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[3-(1H-pyrazol-1-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-methyl-3-[3-(pyrazol-1-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-N'-{3-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.142283
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5828936
• LogD (pH = 7.4): 3.5830271
• Log P: 3.5830297
• 摩尔折射率: 100.2344 cm^3
• 极化性: 32.477386 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7