methyl 5-[2-(6,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 584709
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)CC1C(=O)Nc3c1ccc(c3C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CC1C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C20H22N4O4/c1-11-4-5-14-15(19(26)21-18(14)12(11)2)9-17(25)23-6-7-24-13(10-23)8-16(22-24)20(27)28-3/h4-5,8,15H,6-7,9-10H2,1-3H3,(H,21,26)
• InChIKey: JASZMNIBSURVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(6,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(6,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(6,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.9172325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.496752
• LogD (pH = 7.4): 1.496751
• Log P: 1.4967523
• 摩尔折射率: 115.2016 cm^3
• 极化性: 38.58673 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.18
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4