1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 343552
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1)C)C
• InChI: InChI=1S/C16H23N7O2/c1-11(2)8-12-9-13(21(3)20-12)15(24)22-4-6-23(7-5-22)16(25)14-17-10-18-19-14/h9-11H,4-8H2,1-3H3,(H,17,18,19)
• InChIKey: FVDLRTRICXZGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22032352
• LogD (pH = 7.4): 0.1620053
• Log P: 0.22120813
• 摩尔折射率: 105.5929 cm^3
• 极化性: 34.13209 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: -1.94
• LOG S: -1.37
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4