2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 378343
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: n1(nc(c(c1C)CC(=O)N1CCN(C(=O)c2nc[nH]n2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1nc[nH]n1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H23N7O2/c1-14-17(15(2)27(24-14)16-6-4-3-5-7-16)12-18(28)25-8-10-26(11-9-25)20(29)19-21-13-22-23-19/h3-7,13H,8-12H2,1-2H3,(H,21,22,23)
• InChIKey: GWAFPIAEFGMNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8513276
• LogD (pH = 7.4): 0.7938164
• Log P: 0.85302943
• 摩尔折射率: 110.5983 cm^3
• 极化性: 40.849674 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.6
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4