3-[5-(6-methylpyridine-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 477940
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1nc(ccc1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C16H18N4O3/c1-11-3-2-4-14(17-11)16(23)19-7-8-20-13(10-19)9-12(18-20)5-6-15(21)22/h2-4,9H,5-8,10H2,1H3,(H,21,22)
• InChIKey: HEHPNCVPPMGBAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7549968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3303686
• LogD (pH = 7.4): -2.8601239
• Log P: 0.31039646
• 摩尔折射率: 93.9017 cm^3
• 极化性: 31.327312 Å^3
• 极化表面积: 88.32 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: -0.83
• LOG S: -2.09
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4