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

• ChemBase编号: 480140
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(CN(C(=O)CC3C(=O)Nc4c3cc(cc4)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)CC1C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C18H20N4O3/c1-11-2-3-15-13(6-11)14(18(25)20-15)7-17(24)21-9-12-8-19-22(4-5-23)16(12)10-21/h2-3,6,8,14,23H,4-5,7,9-10H2,1H3,(H,20,25)
• InChIKey: FAWRMHVTYLRZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-{2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl}-5-methyl-1,3-dihydroindol-2-one
• 别名: 3-{2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-2-oxoethyl}-5-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.856144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.026602793
• LogD (pH = 7.4): 0.02665171
• Log P: 0.02665386
• 摩尔折射率: 105.323 cm^3
• 极化性: 34.74329 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.89
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4