3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(methylsulfanyl)phenyl]urea

• ChemBase编号: 830602
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H20N4OS/c1-19-10-12(9-17-19)11-20(13-7-8-13)16(21)18-14-5-3-4-6-15(14)22-2/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,18,21)
• InChIKey: AHUGFDXQSNNYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-cyclopropyl-3-[(1-methylpyrazol-4-yl)methyl]-1-[2-(methylsulfanyl)phenyl]urea
• 别名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-[2-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.415495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5707974
• LogD (pH = 7.4): 2.5708725
• Log P: 2.5708776
• 摩尔折射率: 102.8772 cm^3
• 极化性: 34.18724 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5