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

• ChemBase编号: 777061
• 分子式: C14H27N3S
• 平均质量: 269.44928
• 单一同位素质量: 269.19256888
• SMILES: c1(cn(nc1)C)CN(CCC(SC)C)CC(C)C
• Canonical SMILES: CSC(CCN(Cc1cnn(c1)C)CC(C)C)C
• InChI: InChI=1S/C14H27N3S/c1-12(2)9-17(7-6-13(3)18-5)11-14-8-15-16(4)10-14/h8,10,12-13H,6-7,9,11H2,1-5H3
• InChIKey: TXAJKAXPPUIHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)[3-(methylsulfanyl)butyl]amine
• IUPAC传统名: (2-methylpropyl)[(1-methylpyrazol-4-yl)methyl][3-(methylsulfanyl)butyl]amine
• 别名: N-isobutyl-N-[(1-methyl-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): -0.419487
• LogD (pH = 7.4): 1.0051656
• Log P: 2.9078393
• 摩尔折射率: 93.5536 cm^3
• 极化性: 31.908983 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: 3.09
• LOG S: -2.79
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 8