ethyl 5-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 504157
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC1NC(=O)c2c1cccc2)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)CC1NC(=O)c2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C22H24N4O4/c1-3-10-26-18-9-11-25(13-16(18)20(24-26)22(29)30-4-2)19(27)12-17-14-7-5-6-8-15(14)21(28)23-17/h3,5-8,17H,1,4,9-13H2,2H3,(H,23,28)
• InChIKey: BWHITLIOZYAPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.242599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3748683
• LogD (pH = 7.4): 1.3748685
• Log P: 1.3748685
• 摩尔折射率: 123.0356 cm^3
• 极化性: 41.952023 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.93
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5