1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 397801
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(C(=O)N2CCN(Cc3c(n(nc3)CCC)C)CC2)nc[nH]n1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C15H23N7O/c1-3-4-22-12(2)13(9-18-22)10-20-5-7-21(8-6-20)15(23)14-16-11-17-19-14/h9,11H,3-8,10H2,1-2H3,(H,16,17,19)
• InChIKey: VSWMLGSGHJXYHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.229249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22365566
• LogD (pH = 7.4): 0.37133205
• Log P: 0.45036542
• 摩尔折射率: 101.4406 cm^3
• 极化性: 32.753143 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: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.25
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5