methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[2-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 861624
• 分子式: C14H19N3S
• 平均质量: 261.38576
• 单一同位素质量: 261.12996862
• SMILES: n1c(cc([nH]1)C)CN(Cc1c(SC)cccc1)C
• Canonical SMILES: CSc1ccccc1CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C14H19N3S/c1-11-8-13(16-15-11)10-17(2)9-12-6-4-5-7-14(12)18-3/h4-8H,9-10H2,1-3H3,(H,15,16)
• InChIKey: HGMAYZKKHREIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[2-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1H-pyrazol-3-yl)methyl]{[2-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[2-(methylthio)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.485285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6230458
• LogD (pH = 7.4): 2.7726579
• Log P: 2.85255
• 摩尔折射率: 80.2871 cm^3
• 极化性: 30.4407 Å^3
• 极化表面积: 31.92 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: 2.89
• LOG S: -2.57
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5