1-cyclohexyl-1-[2-(ethylsulfanyl)ethyl]-3-(1-methyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 410604
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: C(=O)(Nc1cn(nc1)C)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)Nc1cnn(c1)C)C1CCCCC1
• InChI: InChI=1S/C15H26N4OS/c1-3-21-10-9-19(14-7-5-4-6-8-14)15(20)17-13-11-16-18(2)12-13/h11-12,14H,3-10H2,1-2H3,(H,17,20)
• InChIKey: YTLVPHFXDULCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-1-[2-(ethylsulfanyl)ethyl]-3-(1-methyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-cyclohexyl-1-[2-(ethylsulfanyl)ethyl]-3-(1-methylpyrazol-4-yl)urea
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-N'-(1-methyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.298884
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5972703
• LogD (pH = 7.4): 2.5972402
• Log P: 2.5972924
• 摩尔折射率: 101.2324 cm^3
• 极化性: 33.825203 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.82
• LOG S: -3.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6