2-[2-(dimethylamino)ethyl]-4-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 675577
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12c(CN(C(=O)c3c4c(C(=O)N(C4)CCN(C)C)ccc3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1cccc2c1CN(C2=O)CCN(C)C
• InChI: InChI=1S/C20H25N5O3/c1-22(2)6-7-23-12-17-15(19(23)27)4-3-5-16(17)20(28)24-11-14-10-21-25(8-9-26)18(14)13-24/h3-5,10,26H,6-9,11-13H2,1-2H3
• InChIKey: CAQKSNYUFWLJLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3813658
• LogD (pH = 7.4): -1.6258535
• Log P: -0.5274379
• 摩尔折射率: 118.6157 cm^3
• 极化性: 39.602154 Å^3
• 极化表面积: 81.91 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: -2.41
• LOG S: -1.25
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6