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

• ChemBase编号: 857742
• 分子式: C20H23N3S
• 平均质量: 337.48172
• 单一同位素质量: 337.16126875
• SMILES: c1(c(c[nH]n1)CNCc1cc(SC)ccc1)c1cc(c(cc1)C)C
• Canonical SMILES: CSc1cccc(c1)CNCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H23N3S/c1-14-7-8-17(9-15(14)2)20-18(13-22-23-20)12-21-11-16-5-4-6-19(10-16)24-3/h4-10,13,21H,11-12H2,1-3H3,(H,22,23)
• InChIKey: VZDHHUFIAPCAMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5103655
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.244324
• LogD (pH = 7.4): 3.7632458
• Log P: 5.2483873
• 摩尔折射率: 105.2115 cm^3
• 极化性: 41.401268 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.07
• LOG S: -4.04
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5