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

• ChemBase编号: 526667
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CCN1Cc3c(C1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O3/c25-19(7-8-22-12-15-3-1-2-4-16(15)13-22)23-9-10-24-18(14-23)11-17(21-24)5-6-20(26)27/h1-4,11H,5-10,12-14H2,(H,26,27)
• InChIKey: HLSRZSUCAOJIRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.548678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8495206
• LogD (pH = 7.4): -1.9267583
• Log P: -1.8493146
• 摩尔折射率: 112.4642 cm^3
• 极化性: 38.780964 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: 0.56
• LOG S: -2.36
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6