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

• ChemBase编号: 795550
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)CCN1C(=O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)CCN1CCCC1=O
• InChI: InChI=1S/C15H22N4O3/c20-14-2-1-5-18(14)8-6-17-7-9-19-13(11-17)10-12(16-19)3-4-15(21)22/h10H,1-9,11H2,(H,21,22)
• InChIKey: IUNGPSGLWSLJDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7733219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7183352
• LogD (pH = 7.4): -3.712319
• Log P: -2.6629868
• 摩尔折射率: 92.083 cm^3
• 极化性: 31.000734 Å^3
• 极化表面积: 78.67 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: -0.89
• LOG S: -1.98
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6