methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 862582
• 分子式: C14H19N3S
• 平均质量: 261.38576
• 单一同位素质量: 261.12996862
• SMILES: c1(cn(nc1)C)CN(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C14H19N3S/c1-16(10-13-8-15-17(2)11-13)9-12-5-4-6-14(7-12)18-3/h4-8,11H,9-10H2,1-3H3
• InChIKey: KFTURFRPZXOCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl]{[3-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[3-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.43730795
• LogD (pH = 7.4): 2.1634893
• Log P: 2.6951928
• 摩尔折射率: 90.8756 cm^3
• 极化性: 30.436853 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: 2.28
• LOG S: -2.05
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5