[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)[3-(methylsulfanyl)propyl]amine

• ChemBase编号: 732437
• 分子式: C14H27N3S
• 平均质量: 269.44928
• 单一同位素质量: 269.19256888
• SMILES: c1(cn(nc1)CC)CN(CC(C)C)CCCSC
• Canonical SMILES: CSCCCN(Cc1cnn(c1)CC)CC(C)C
• InChI: InChI=1S/C14H27N3S/c1-5-17-12-14(9-15-17)11-16(10-13(2)3)7-6-8-18-4/h9,12-13H,5-8,10-11H2,1-4H3
• InChIKey: DZIXLILVNSBMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)[3-(methylsulfanyl)propyl]amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](2-methylpropyl)[3-(methylsulfanyl)propyl]amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-[3-(methylthio)propyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.35160047
• LogD (pH = 7.4): 1.1153041
• Log P: 2.9518502
• 摩尔折射率: 93.8342 cm^3
• 极化性: 31.907804 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.98
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 9