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

• ChemBase编号: 855298
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)CCC1COCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)CCC1COCC1
• InChI: InChI=1S/C15H23N3O3/c19-15(20)2-1-13-9-14-10-17(6-7-18(14)16-13)5-3-12-4-8-21-11-12/h9,12H,1-8,10-11H2,(H,19,20)
• InChIKey: BSVAIFAJVCSVMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.77905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2511404
• LogD (pH = 7.4): -2.3514373
• Log P: -2.2499764
• 摩尔折射率: 90.1909 cm^3
• 极化性: 30.457836 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -3.07
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6