3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-[2-(propylsulfanyl)phenyl]urea

• ChemBase编号: 785932
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1c(SCCC)cccc1)CC
• Canonical SMILES: CCCSc1ccccc1NC(=O)NC(c1ccnn1C)CC
• InChI: InChI=1S/C17H24N4OS/c1-4-12-23-16-9-7-6-8-14(16)20-17(22)19-13(5-2)15-10-11-18-21(15)3/h6-11,13H,4-5,12H2,1-3H3,(H2,19,20,22)
• InChIKey: KCMAWYSMGGOIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[1-(2-methylpyrazol-3-yl)propyl]-1-[2-(propylsulfanyl)phenyl]urea
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-N'-[2-(propylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.534333
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5161855
• LogD (pH = 7.4): 3.5162838
• Log P: 3.516288
• 摩尔折射率: 108.9114 cm^3
• 极化性: 36.756397 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: 3.04
• LOG S: -4.22
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7