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

• ChemBase编号: 413332
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: c1(c(nn(c1)C)C)CN(Cc1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C15H21N3S/c1-12-14(11-18(3)16-12)10-17(2)9-13-5-7-15(19-4)8-6-13/h5-8,11H,9-10H2,1-4H3
• InChIKey: FNNPUQGYGOTEDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.49195832
• LogD (pH = 7.4): 2.235352
• Log P: 2.8265631
• 摩尔折射率: 95.4671 cm^3
• 极化性: 32.199722 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.54
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5