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

• ChemBase编号: 504651
• 分子式: C14H27N3S
• 平均质量: 269.44928
• 单一同位素质量: 269.19256888
• SMILES: n1[nH]c(c(c1C)CCCN(CCC(SC)C)C)C
• Canonical SMILES: CSC(CCN(CCCc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C14H27N3S/c1-11(18-5)8-10-17(4)9-6-7-14-12(2)15-16-13(14)3/h11H,6-10H2,1-5H3,(H,15,16)
• InChIKey: JNAVFVQDJZPAMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.41048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8127696
• LogD (pH = 7.4): 0.37264818
• Log P: 2.6040213
• 摩尔折射率: 83.6906 cm^3
• 极化性: 31.752981 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 3.22
• LOG S: -2.91
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 8