3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 647643
• 分子式: C16H19F3N4OS
• 平均质量: 372.4084696
• 单一同位素质量: 372.12316691
• SMILES: C(=O)(Nc1cc(SC(F)(F)F)ccc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C16H19F3N4OS/c1-22(8-4-5-12-10-20-23(2)11-12)15(24)21-13-6-3-7-14(9-13)25-16(17,18)19/h3,6-7,9-11H,4-5,8H2,1-2H3,(H,21,24)
• InChIKey: PIEMPGWUOVLTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-N'-{3-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.142535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1789484
• LogD (pH = 7.4): 4.17905
• Log P: 4.179052
• 摩尔折射率: 105.2486 cm^3
• 极化性: 34.218414 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: 2.93
• LOG S: -4.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7