1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 430471
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c1(C(=O)N2CCN(C(=O)c3nc[nH]n3)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H23N7O2/c25-16(13-10-19-21-14(13)12-4-2-1-3-5-12)23-6-8-24(9-7-23)17(26)15-18-11-20-22-15/h10-12H,1-9H2,(H,19,21)(H,18,20,22)
• InChIKey: MJXGQAMIGFZKAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.225725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9078576
• LogD (pH = 7.4): 0.8494953
• Log P: 0.90876853
• 摩尔折射率: 97.9251 cm^3
• 极化性: 35.323322 Å^3
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.67
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 3