3-{5-[2-(1,1-dioxo-1λ6-thiolan-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 568206
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S1(=O)(=O)CC(CCN2Cc3n(nc(c3)CCC(=O)O)CC2)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)CCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H23N3O4S/c19-15(20)2-1-13-9-14-10-17(6-7-18(14)16-13)5-3-12-4-8-23(21,22)11-12/h9,12H,1-8,10-11H2,(H,19,20)
• InChIKey: WSSGIXVZUFGSIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.762531
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5570328
• LogD (pH = 7.4): -3.917274
• Log P: -2.3363175
• 摩尔折射率: 97.5454 cm^3
• 极化性: 33.99237 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.45
• LOG S: -2.52
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6