N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carboxamide

• ChemBase编号: 518972
• 分子式: C15H22N8O2
• 平均质量: 346.38758
• 单一同位素质量: 346.18657198
• SMILES: c1(NC(=O)N2CCN(C(=O)c3nc[nH]n3)CC2)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCN(CC1)C(=O)c1n[nH]cn1)C
• InChI: InChI=1S/C15H22N8O2/c1-4-11-10(2)13(21(3)20-11)18-15(25)23-7-5-22(6-8-23)14(24)12-16-9-17-19-12/h9H,4-8H2,1-3H3,(H,18,25)(H,16,17,19)
• InChIKey: ZCWWUXCXEGTAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carboxamide
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.226197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3729432
• LogD (pH = 7.4): 0.3149347
• Log P: 0.37414175
• 摩尔折射率: 105.3216 cm^3
• 极化性: 33.58237 Å^3
• 极化表面积: 112.04 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: -1.02
• LOG S: -2.17
• 极化表面积: 112.04 Å^2
• 可自由旋转的化学键: 3