5-[(4-acetamidophenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 603566
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(NC(=O)C)cc1)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c1-11(21)17-13-4-2-12(3-5-13)9-19-6-7-20-14(10-19)8-15(18-20)16(22)23/h2-5,8H,6-7,9-10H2,1H3,(H,17,21)(H,22,23)
• InChIKey: JHKZKHMQPAGBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-acetamidophenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[(4-acetamidophenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[4-(acetylamino)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1285484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6150725
• LogD (pH = 7.4): -2.005085
• Log P: -1.610811
• 摩尔折射率: 97.7724 cm^3
• 极化性: 32.061638 Å^3
• 极化表面积: 87.46 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: 1.18
• LOG S: -2.5
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4