[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})propylamine

• ChemBase编号: 457434
• 分子式: C17H25N3S
• 平均质量: 303.4655
• 单一同位素质量: 303.17691882
• SMILES: c1(n(nc(c1)C)C)CN(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(Cc1cc(nn1C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H25N3S/c1-5-10-20(13-16-11-14(2)18-19(16)3)12-15-6-8-17(21-4)9-7-15/h6-9,11H,5,10,12-13H2,1-4H3
• InChIKey: DXFQCJGAVPUZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})propylamine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})propylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-[4-(methylthio)benzyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1711617
• LogD (pH = 7.4): 2.9339623
• Log P: 3.6258945
• 摩尔折射率: 104.6172 cm^3
• 极化性: 35.89163 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: 3.75
• LOG S: -3.6
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7