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

• ChemBase编号: 577032
• 分子式: C27H25N5
• 平均质量: 419.5209
• 单一同位素质量: 419.21099583
• SMILES: n1(ncc(c1)C(NCc1c(n[nH]c1)c1ccc(cc1)c1ccccc1)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1)c1ccccc1)NCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H25N5/c1-20(25-18-30-32(19-25)26-10-6-3-7-11-26)28-16-24-17-29-31-27(24)23-14-12-22(13-15-23)21-8-4-2-5-9-21/h2-15,17-20,28H,16H2,1H3,(H,29,31)
• InChIKey: VUJMMHAXKIRLOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.95542
• LogD (pH = 7.4): 4.636174
• Log P: 5.742946
• 摩尔折射率: 130.2869 cm^3
• 极化性: 52.99417 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.82
• LOG S: -6.21
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7