3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-[3-(phenylsulfanyl)propyl]urea

• ChemBase编号: 624107
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c(nn(c1)CC)C)NC(=O)NCCCSc1ccccc1
• Canonical SMILES: CCn1nc(c(c1)NC(=O)NCCCSc1ccccc1)C
• InChI: InChI=1S/C16H22N4OS/c1-3-20-12-15(13(2)19-20)18-16(21)17-10-7-11-22-14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H2,17,18,21)
• InChIKey: PTBKNCIHZFNVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-[3-(phenylsulfanyl)propyl]urea
• IUPAC传统名: 3-(1-ethyl-3-methylpyrazol-4-yl)-1-[3-(phenylsulfanyl)propyl]urea
• 别名: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N'-[3-(phenylthio)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.309294
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.403021
• LogD (pH = 7.4): 2.403191
• Log P: 2.4032447
• 摩尔折射率: 104.5004 cm^3
• 极化性: 34.83758 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.35
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7