{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase编号: 395094
• 分子式: C21H21ClN6OS
• 平均质量: 440.94904
• 单一同位素质量: 440.118608
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCSc1ncn[nH]1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCSc1[nH]ncn1
• InChI: InChI=1S/C21H21ClN6OS/c1-29-17-8-6-16(7-9-17)28-13-15(12-23-10-11-30-21-24-14-25-26-21)20(27-28)18-4-2-3-5-19(18)22/h2-9,13-14,23H,10-12H2,1H3,(H,24,25,26)
• InChIKey: HQAPZTLJIBJQKT-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-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,4-triazol-5-ylthio)ethanamine

理论计算性质

JChem

• Acid pKa: 7.221343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6398616
• LogD (pH = 7.4): 2.8724425
• Log P: 3.0188122
• 摩尔折射率: 123.0858 cm^3
• 极化性: 48.385464 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.7
• LOG S: -5.41
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 8