{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(methylsulfanyl)ethyl]amine

• ChemBase编号: 742750
• 分子式: C20H22ClN3OS
• 平均质量: 387.92618
• 单一同位素质量: 387.11721102
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCSC)c1c(Cl)cccc1
• Canonical SMILES: CSCCNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)OC
• InChI: InChI=1S/C20H22ClN3OS/c1-25-17-9-7-16(8-10-17)24-14-15(13-22-11-12-26-2)20(23-24)18-5-3-4-6-19(18)21/h3-10,14,22H,11-13H2,1-2H3
• InChIKey: ICLOQBMYNFLOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(methylsulfanyl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(methylsulfanyl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(methylthio)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7732569
• LogD (pH = 7.4): 3.0841846
• Log P: 4.889231
• 摩尔折射率: 110.8258 cm^3
• 极化性: 44.73109 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.41
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6