2-methyl-7-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 520707
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n12c(=O)c(c[nH]c1cc(n2)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-15-12-19-23-13-18(21(28)26(19)24-15)20(27)22-9-11-25-10-5-8-17(14-25)16-6-3-2-4-7-16/h2-4,6-7,12-13,17,23H,5,8-11,14H2,1H3,(H,22,27)
• InChIKey: ZEHFKSONRUWTGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 2-methyl-7-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 2-methyl-7-oxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.896642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2439982
• LogD (pH = 7.4): 0.5115507
• Log P: 1.6087008
• 摩尔折射率: 108.9393 cm^3
• 极化性: 40.9007 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.98
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5