methyl 5-[3-(2,3-dihydro-1H-isoindol-2-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 795368
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)CCN1Cc3c(C1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-26-19(25)17-10-16-13-22(8-9-23(16)20-17)18(24)6-7-21-11-14-4-2-3-5-15(14)12-21/h2-5,10H,6-9,11-13H2,1H3
• InChIKey: MOQJXFSRHZWCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(2,3-dihydro-1H-isoindol-2-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(1,3-dihydroisoindol-2-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3237526
• LogD (pH = 7.4): 0.43639684
• Log P: 1.111412
• 摩尔折射率: 108.6327 cm^3
• 极化性: 37.181667 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.97
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5