1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 789138
• 分子式: C23H23N7O
• 平均质量: 413.47502
• 单一同位素质量: 413.19640839
• SMILES: c1(C(=O)N2CCN(Cc3c(n[nH]c3)c3ccc(cc3)c3ccccc3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N7O/c31-23(22-24-16-26-28-22)30-12-10-29(11-13-30)15-20-14-25-27-21(20)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-9,14,16H,10-13,15H2,(H,25,27)(H,24,26,28)
• InChIKey: ICQOJOIRHRGDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.234398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.070775
• LogD (pH = 7.4): 3.0051093
• Log P: 2.9712973
• 摩尔折射率: 121.7027 cm^3
• 极化性: 47.423462 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.85
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5