3-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1-[4-(methylsulfanyl)phenyl]urea

• ChemBase编号: 454299
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1ccc(SC)cc1)C)C)c1c(C)cccc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C21H24N4OS/c1-14-7-5-6-8-20(14)25-16(3)19(13-22-25)15(2)23-21(26)24-17-9-11-18(27-4)12-10-17/h5-13,15H,1-4H3,(H2,23,24,26)
• InChIKey: GCRRBAXKOSTZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1-[4-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-1-[4-(methylsulfanyl)phenyl]urea
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-N'-[4-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.579262
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.6690598
• LogD (pH = 7.4): 4.669152
• Log P: 4.669153
• 摩尔折射率: 114.8373 cm^3
• 极化性: 43.273808 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.51
• LOG S: -6.74
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4