1-(1,3-dimethyl-1H-pyrazol-4-yl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea

• ChemBase编号: 382274
• 分子式: C9H13F3N4OS
• 平均质量: 282.2859296
• 单一同位素质量: 282.07621672
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NCCSC(F)(F)F
• InChI: InChI=1S/C9H13F3N4OS/c1-6-7(5-16(2)15-6)14-8(17)13-3-4-18-9(10,11)12/h5H,3-4H2,1-2H3,(H2,13,14,17)
• InChIKey: UJVVIMRUDXUYJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(1,3-dimethylpyrazol-4-yl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-N'-{2-[(trifluoromethyl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.308696
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7929555
• LogD (pH = 7.4): 1.7931412
• Log P: 1.7931951
• 摩尔折射率: 75.3418 cm^3
• 极化性: 22.999369 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: 2.63
• LOG S: -3.5
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5