5-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 394708
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1Cc2n(nc(c2)C(=O)O)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H20N4O4/c1-2-16(22-10-12-5-3-4-6-14(12)17(22)24)18(25)21-7-8-23-13(11-21)9-15(20-23)19(26)27/h3-6,9,16H,2,7-8,10-11H2,1H3,(H,26,27)
• InChIKey: RKDQBVCVNXTRQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[2-(1-oxo-3H-isoindol-2-yl)butanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1645195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1343397
• LogD (pH = 7.4): -2.275121
• Log P: 1.1763875
• 摩尔折射率: 108.5112 cm^3
• 极化性: 36.46121 Å^3
• 极化表面积: 95.74 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: 1
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4