4-ethyl-3-(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 745384
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cnn2c1[nH]cc2
• InChI: InChI=1S/C15H19N7O2/c1-2-21-12(18-19-15(21)24)10-3-6-20(7-4-10)14(23)11-9-17-22-8-5-16-13(11)22/h5,8-10,16H,2-4,6-7H2,1H3,(H,19,24)
• InChIKey: HVRGVMOCSBRDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(1H-imidazo[1,2-b]pyrazol-7-ylcarbonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4767359
• LogD (pH = 7.4): 0.47642818
• Log P: 0.47674003
• 摩尔折射率: 97.1755 cm^3
• 极化性: 32.120296 Å^3
• 极化表面积: 98.1 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: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.76
• 极化表面积: 104.08 Å^2
• 可自由旋转的化学键: 3