1-[2-(benzylsulfanyl)ethyl]-3-(1,3-dimethyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 553933
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(n(nc(c1)C)C)NC(=O)NCCSCc1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)NCCSCc1ccccc1
• InChI: InChI=1S/C15H20N4OS/c1-12-10-14(19(2)18-12)17-15(20)16-8-9-21-11-13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3,(H2,16,17,20)
• InChIKey: DVSKALZRPJIXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(benzylsulfanyl)ethyl]-3-(1,3-dimethyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[2-(benzylsulfanyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
• 别名: N-[2-(benzylthio)ethyl]-N'-(1,3-dimethyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.351238
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1620886
• LogD (pH = 7.4): 2.1626644
• Log P: 2.1626723
• 摩尔折射率: 99.0303 cm^3
• 极化性: 33.01494 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: 2.82
• LOG S: -3.83
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6