5-(1-acetylpiperidin-4-yl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 625499
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nn2c(c1)CN(C1CCN(C(=O)C)CC1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-15(26)23-9-7-17(8-10-23)24-11-12-25-18(14-24)13-19(22-25)20(27)21-16-5-3-2-4-6-16/h2-6,13,17H,7-12,14H2,1H3,(H,21,27)
• InChIKey: QMFAYUUOXKHZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-acetylpiperidin-4-yl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(1-acetylpiperidin-4-yl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(1-acetylpiperidin-4-yl)-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.550908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.010290479
• LogD (pH = 7.4): 0.7917353
• Log P: 0.8224144
• 摩尔折射率: 116.2964 cm^3
• 极化性: 39.374134 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.27
• LOG S: -2.96
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3