[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[3-(methylsulfanyl)butyl]amine

• ChemBase编号: 690850
• 分子式: C13H25N3S
• 平均质量: 255.4227
• 单一同位素质量: 255.17691882
• SMILES: c1(c([nH]nc1C)C)CCN(CCC(SC)C)C
• Canonical SMILES: CSC(CCN(CCc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C13H25N3S/c1-10(17-5)6-8-16(4)9-7-13-11(2)14-15-12(13)3/h10H,6-9H2,1-5H3,(H,14,15)
• InChIKey: HDADJGMQBMKRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[3-(methylsulfanyl)butyl]amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[3-(methylsulfanyl)butyl]amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-(methylthio)butan-1-amine

理论计算性质

JChem

• Acid pKa: 16.278717
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1281796
• LogD (pH = 7.4): 0.36602592
• Log P: 2.1594527
• 摩尔折射率: 79.0896 cm^3
• 极化性: 29.907957 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7