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

• ChemBase编号: 588293
• 分子式: C27H25N5
• 平均质量: 419.5209
• 单一同位素质量: 419.21099583
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNC(Cn1nccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(Cn1cccn1)NCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H25N5/c1-3-8-21(9-4-1)22-12-14-24(15-13-22)27-25(19-29-31-27)18-28-26(20-32-17-7-16-30-32)23-10-5-2-6-11-23/h1-17,19,26,28H,18,20H2,(H,29,31)
• InChIKey: MKHBLIBKIPVSLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.780486
• LogD (pH = 7.4): 4.4756
• Log P: 5.529901
• 摩尔折射率: 140.169 cm^3
• 极化性: 52.187515 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.67
• LOG S: -4.78
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8