2-{1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 689287
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1Cc2c(C1)cnn2CCO)CC
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C(N1Cc2c(C1=O)cccc2)CC
• InChI: InChI=1S/C19H22N4O3/c1-2-16(22-11-13-5-3-4-6-15(13)18(22)25)19(26)21-10-14-9-20-23(7-8-24)17(14)12-21/h3-6,9,16,24H,2,7-8,10-12H2,1H3
• InChIKey: RWTLJXDARPZFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-1-oxobutan-2-yl}-3H-isoindol-1-one
• 别名: 2-(1-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}propyl)isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 15.016443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36555353
• LogD (pH = 7.4): 0.36560395
• Log P: 0.36560458
• 摩尔折射率: 108.4429 cm^3
• 极化性: 36.451534 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.78
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5