3-(1-methyl-1H-pyrazol-4-yl)-1-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)urea

• ChemBase编号: 440651
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(cn(nc1)C)NC(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: O=C(Nc1cnn(c1)C)NCCSCc1ccccc1C
• InChI: InChI=1S/C15H20N4OS/c1-12-5-3-4-6-13(12)11-21-8-7-16-15(20)18-14-9-17-19(2)10-14/h3-6,9-10H,7-8,11H2,1-2H3,(H2,16,18,20)
• InChIKey: WFTQIZYQTAUQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)urea
• IUPAC传统名: 1-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-3-(1-methylpyrazol-4-yl)urea
• 别名: N-{2-[(2-methylbenzyl)thio]ethyl}-N'-(1-methyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.414591
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4554105
• LogD (pH = 7.4): 2.4553924
• Log P: 2.4554324
• 摩尔折射率: 100.2267 cm^3
• 极化性: 33.017227 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.63
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6