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

• ChemBase编号: 582085
• 分子式: C22H24N6S
• 平均质量: 404.53116
• 单一同位素质量: 404.1783158
• SMILES: n1(nc(c(c1)CNCCSc1[nH]nnc1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCCSc1cnn[nH]1)C
• InChI: InChI=1S/C22H24N6S/c1-16-8-9-17(2)20(12-16)28-15-19(22(26-28)18-6-4-3-5-7-18)13-23-10-11-29-21-14-24-27-25-21/h3-9,12,14-15,23H,10-11,13H2,1-2H3,(H,24,25,27)
• InChIKey: RYCOOMXIIUEKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-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): 1.8823481
• LogD (pH = 7.4): 3.1464493
• Log P: 3.3335912
• 摩尔折射率: 120.8631 cm^3
• 极化性: 47.57017 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: -5.92
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8