1-(6-methylpyridin-3-yl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea

• ChemBase编号: 447591
• 分子式: C10H12F3N3OS
• 平均质量: 279.2819896
• 单一同位素质量: 279.06531768
• SMILES: C(SCCNC(=O)Nc1cnc(cc1)C)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(nc1)C)NCCSC(F)(F)F
• InChI: InChI=1S/C10H12F3N3OS/c1-7-2-3-8(6-15-7)16-9(17)14-4-5-18-10(11,12)13/h2-3,6H,4-5H2,1H3,(H2,14,16,17)
• InChIKey: NUERJXRNWJILKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridin-3-yl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(6-methylpyridin-3-yl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• 别名: N-(6-methylpyridin-3-yl)-N'-{2-[(trifluoromethyl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.4527645
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0430348
• LogD (pH = 7.4): 2.146157
• Log P: 2.1476626
• 摩尔折射率: 64.2815 cm^3
• 极化性: 23.42631 Å^3
• 极化表面积: 54.02 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: 3.28
• LOG S: -4.04
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5