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

• ChemBase编号: 612878
• 分子式: C27H26N6
• 平均质量: 434.53554
• 单一同位素质量: 434.22189486
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(CCn1cncn1)NCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H26N6/c1-3-7-21(8-4-1)22-11-13-24(14-12-22)27-25(18-30-32-27)17-29-26(23-9-5-2-6-10-23)15-16-33-20-28-19-31-33/h1-14,18-20,26,29H,15-17H2,(H,30,32)
• InChIKey: JVLJOKUZPVHCRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8100151
• LogD (pH = 7.4): 3.1787772
• Log P: 4.903341
• 摩尔折射率: 144.2085 cm^3
• 极化性: 53.098198 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.38
• LOG S: -4.66
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 9