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

• ChemBase编号: 406610
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n12c(=O)c(C(=O)N[C@@H](Cc3ccccc3)CO)c[nH]c1cc(n2)C
• Canonical SMILES: OC[C@@H](NC(=O)c1c[nH]c2n(c1=O)nc(c2)C)Cc1ccccc1
• InChI: InChI=1S/C17H18N4O3/c1-11-7-15-18-9-14(17(24)21(15)20-11)16(23)19-13(10-22)8-12-5-3-2-4-6-12/h2-7,9,13,18,22H,8,10H2,1H3,(H,19,23)/t13-/m0/s1
• InChIKey: NAHSIVVZOKHUJS-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.890028
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6237109
• LogD (pH = 7.4): 0.6235792
• Log P: 0.62371266
• 摩尔折射率: 89.5417 cm^3
• 极化性: 33.459797 Å^3
• 极化表面积: 96.25 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: 3
• Log P: -0.31
• LOG S: -2.62
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 5