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

• ChemBase编号: 593488
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C17H21N7O2/c1-2-23-14(20-21-17(23)26)10-12-4-8-22(9-5-12)16(25)13-11-19-24-7-3-6-18-15(13)24/h3,6-7,11-12H,2,4-5,8-10H2,1H3,(H,21,26)
• InChIKey: BXQLEWXJBHRTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-piperidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45664117
• LogD (pH = 7.4): 0.45634228
• Log P: 0.4566485
• 摩尔折射率: 105.7696 cm^3
• 极化性: 35.341187 Å^3
• 极化表面积: 95.2 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: -2.94
• LOG S: -0.59
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 4