N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,7-dimethyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 724563
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)c1cnc2n(c1C)[nH]c(=O)c2)C
• InChI: InChI=1S/C17H16N4O4/c1-10-13(8-18-15-7-16(24)19-21(10)15)17(25)20(2)9-14(23)11-3-5-12(22)6-4-11/h3-8,22H,9H2,1-2H3,(H,19,24)
• InChIKey: OGRXZUUBTPQFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,7-dimethyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,7-dimethyl-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.6256337
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.23483294
• LogD (pH = 7.4): -0.4424187
• Log P: -0.23145941
• 摩尔折射率: 101.3684 cm^3
• 极化性: 33.649017 Å^3
• 极化表面积: 102.31 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: 2
• Log P: 0.44
• LOG S: -1.48
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 4