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

• ChemBase编号: 852886
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-27-16-17(13-25-27)11-12-23-14-21-15-24-26-22(21)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,13,15-16,23H,11-12,14H2,1H3,(H,24,26)
• InChIKey: OIRSXCBXXUDETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-methyl-1H-pyrazol-4-yl)ethyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(1-methylpyrazol-4-yl)ethyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.475681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.774856
• LogD (pH = 7.4): 1.8178226
• Log P: 3.9570742
• 摩尔折射率: 121.1648 cm^3
• 极化性: 44.30764 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.87
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7