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

• ChemBase编号: 617025
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CCCC(=O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c24-18(15-5-2-1-3-6-15)7-4-8-19(25)22-11-12-23-17(14-22)13-16(21-23)9-10-20(26)27/h1-3,5-6,13H,4,7-12,14H2,(H,26,27)
• InChIKey: BCCOJOPRMDAHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-oxo-5-phenylpentanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(5-oxo-5-phenylpentanoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-[5-(5-oxo-5-phenylpentanoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8453522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36494276
• LogD (pH = 7.4): -1.9453058
• Log P: 1.2977766
• 摩尔折射率: 110.48 cm^3
• 极化性: 38.061768 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.58
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 8