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

• ChemBase编号: 405673
• 分子式: C16H19F3N4OS
• 平均质量: 372.4084696
• 单一同位素质量: 372.12316691
• SMILES: C(=O)(N(Cc1cn(nc1)CC)CC)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)SC(F)(F)F)Cc1cnn(c1)CC
• InChI: InChI=1S/C16H19F3N4OS/c1-3-22(10-12-9-20-23(4-2)11-12)15(24)21-13-6-5-7-14(8-13)25-16(17,18)19/h5-9,11H,3-4,10H2,1-2H3,(H,21,24)
• InChIKey: YQDQAYNIOZUODJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.091501
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.159363
• LogD (pH = 7.4): 4.159436
• Log P: 4.159438
• 摩尔折射率: 105.3898 cm^3
• 极化性: 34.216454 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: 3.12
• LOG S: -4.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7