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

• ChemBase编号: 598756
• 分子式: C22H24N6S
• 平均质量: 404.53116
• 单一同位素质量: 404.1783158
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCSc1[nH]nnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCSc1cnn[nH]1)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N6S/c1-16-6-8-20(9-7-16)28-15-19(13-23-10-11-29-21-14-24-27-25-21)22(26-28)18-5-3-4-17(2)12-18/h3-9,12,14-15,23H,10-11,13H2,1-2H3,(H,24,25,27)
• InChIKey: QSVSPXCQHMAPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC传统名: {[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amine
• 别名: N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,3-triazol-5-ylthio)ethanamine

理论计算性质

JChem

• Acid pKa: 7.3739634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8823166
• LogD (pH = 7.4): 3.1463826
• Log P: 3.3335266
• 摩尔折射率: 120.8631 cm^3
• 极化性: 47.56903 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: 4.64
• LOG S: -6.21
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8