3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(propylsulfanyl)phenyl]urea

• ChemBase编号: 488923
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H22N4OS/c1-4-9-22-15-8-6-5-7-14(15)18-16(21)17-10-13-11(2)19-20-12(13)3/h5-8H,4,9-10H2,1-3H3,(H,19,20)(H2,17,18,21)
• InChIKey: ICRAAUSJJUJISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(propylsulfanyl)phenyl]urea
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-[2-(propylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.556306
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.861619
• LogD (pH = 7.4): 2.8644063
• Log P: 2.8644447
• 摩尔折射率: 94.6163 cm^3
• 极化性: 34.836636 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 3.23
• LOG S: -4.28
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6