[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[2-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 685861
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: c1(c(n(nc1)C)C)CN(Cc1c(SC)cccc1)C
• Canonical SMILES: CSc1ccccc1CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C15H21N3S/c1-12-14(9-16-18(12)3)11-17(2)10-13-7-5-6-8-15(13)19-4/h5-9H,10-11H2,1-4H3
• InChIKey: DJVODYWBSJBAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[2-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl){[2-(methylsulfanyl)phenyl]methyl}amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[2-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8150711
• LogD (pH = 7.4): 2.4869356
• Log P: 2.8947542
• 摩尔折射率: 96.0253 cm^3
• 极化性: 32.202457 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 2.74
• LOG S: -2.54
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5