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

• ChemBase编号: 496954
• 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)CNCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-2-27-16-17(13-25-27)12-23-14-21-15-24-26-22(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,13,15-16,23H,2,12,14H2,1H3,(H,24,26)
• InChIKey: QFDAPLRSMFECOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4755745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2673883
• LogD (pH = 7.4): 2.9595108
• Log P: 4.025221
• 摩尔折射率: 121.1584 cm^3
• 极化性: 44.387016 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: 3.1
• LOG S: -4.77
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6