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

• ChemBase编号: 863793
• 分子式: C13H25N3S
• 平均质量: 255.4227
• 单一同位素质量: 255.17691882
• SMILES: n1(nc(cc1C)C)CCN(CCC(SC)C)C
• Canonical SMILES: CSC(CCN(CCn1nc(cc1C)C)C)C
• InChI: InChI=1S/C13H25N3S/c1-11-10-12(2)16(14-11)9-8-15(4)7-6-13(3)17-5/h10,13H,6-9H2,1-5H3
• InChIKey: LVJYVQGHHHTPTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1201342
• LogD (pH = 7.4): 0.48468217
• Log P: 2.0717154
• 摩尔折射率: 89.027 cm^3
• 极化性: 29.905928 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 2.71
• LOG S: -2.37
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7