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

• ChemBase编号: 661693
• 分子式: C15H29N3S
• 平均质量: 283.47586
• 单一同位素质量: 283.20821894
• SMILES: c1(c(n(nc1C)CC)C)CN(CCC(SC)C)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)CCC(SC)C
• InChI: InChI=1S/C15H29N3S/c1-7-17(10-9-12(3)19-6)11-15-13(4)16-18(8-2)14(15)5/h12H,7-11H2,1-6H3
• InChIKey: OPORUTUCSREIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][3-(methylsulfanyl)butyl]amine
• IUPAC传统名: ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][3-(methylsulfanyl)butyl]amine
• 别名: N-ethyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)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): -0.41059935
• LogD (pH = 7.4): 1.246601
• Log P: 2.7080834
• 摩尔折射率: 99.0478 cm^3
• 极化性: 33.591206 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.93
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 8