1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 510674
• 分子式: C25H27N7O
• 平均质量: 441.52818
• 单一同位素质量: 441.22770852
• SMILES: n1(nc(c(c1)CN1CCN(C(=O)c2nc[nH]n2)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCN(CC1)C(=O)c1n[nH]cn1)C
• InChI: InChI=1S/C25H27N7O/c1-18-8-9-19(2)22(14-18)32-16-21(23(29-32)20-6-4-3-5-7-20)15-30-10-12-31(13-11-30)25(33)24-26-17-27-28-24/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,26,27,28)
• InChIKey: CMJCPPZNHPQCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.237596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9672503
• LogD (pH = 7.4): 4.0159364
• Log P: 3.9613216
• 摩尔折射率: 131.3232 cm^3
• 极化性: 50.266735 Å^3
• 极化表面积: 82.94 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: 6
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.91
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5