3-{5-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 673466
• 分子式: C17H17N7O3
• 平均质量: 367.36198
• 单一同位素质量: 367.13928744
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(c3nnn[nH]3)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C17H17N7O3/c25-15(26)6-5-11-9-12-10-23(7-8-24(12)20-11)17(27)14-4-2-1-3-13(14)16-18-21-22-19-16/h1-4,9H,5-8,10H2,(H,25,26)(H,18,19,21,22)
• InChIKey: VVRMLSPESSTYIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6170654
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5141208
• LogD (pH = 7.4): -4.4705606
• Log P: 0.4088406
• 摩尔折射率: 119.2013 cm^3
• 极化性: 35.82635 Å^3
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.54
• LOG S: -1.87
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 5