[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[3-(methylsulfanyl)phenyl]methyl})amine

• ChemBase编号: 474779
• 分子式: C20H23N3S
• 平均质量: 337.48172
• 单一同位素质量: 337.16126875
• SMILES: n1(c(c(cn1)C(NCc1cc(SC)ccc1)C)C)c1ccccc1
• Canonical SMILES: CSc1cccc(c1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H23N3S/c1-15(21-13-17-8-7-11-19(12-17)24-3)20-14-22-23(16(20)2)18-9-5-4-6-10-18/h4-12,14-15,21H,13H2,1-3H3
• InChIKey: JYBAZRABEHGDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[3-(methylsulfanyl)phenyl]methyl})amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]({[3-(methylsulfanyl)phenyl]methyl})amine
• 别名: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-[3-(methylthio)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.754092
• LogD (pH = 7.4): 3.4141574
• Log P: 4.58624
• 摩尔折射率: 104.6077 cm^3
• 极化性: 40.770172 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.34
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5