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

• ChemBase编号: 482715
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: c1(cn(nc1)C)CN(Cc1c(SC)cccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1SC)Cc1cnn(c1)C
• InChI: InChI=1S/C15H21N3S/c1-4-18(11-13-9-16-17(2)10-13)12-14-7-5-6-8-15(14)19-3/h5-10H,4,11-12H2,1-3H3
• InChIKey: PMZPNFBUBVRGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[2-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: ethyl[(1-methylpyrazol-4-yl)methyl]{[2-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(methylthio)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.828857
• LogD (pH = 7.4): 2.5460436
• Log P: 3.0520008
• 摩尔折射率: 95.6242 cm^3
• 极化性: 32.283432 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 2.81
• LOG S: -2.6
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6