3-(5-{4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

• ChemBase编号: 586850
• 分子式: C17H18N6O4
• 平均质量: 370.36262
• 单一同位素质量: 370.13895309
• SMILES: c12c(c(=O)[nH][nH]2)c(cc(n1)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cc(C)c2c(n1)[nH][nH]c2=O
• InChI: InChI=1S/C17H18N6O4/c1-9-6-12(18-15-14(9)16(26)20-19-15)17(27)22-4-5-23-11(8-22)7-10(21-23)2-3-13(24)25/h6-7H,2-5,8H2,1H3,(H,24,25)(H2,18,19,20,26)
• InChIKey: IXRIBEVUWNRSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{4-methyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridine-6-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• 别名: 3-{5-[(4-methyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-6-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7338607
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.740585
• LogD (pH = 7.4): -2.276595
• Log P: 1.0339348
• 摩尔折射率: 107.3659 cm^3
• 极化性: 34.695965 Å^3
• 极化表面积: 129.45 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: 6
• 质子供体: 3
• Log P: -1.46
• LOG S: -1.96
• 极化表面积: 136.97 Å^2
• 可自由旋转的化学键: 4