1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 508985
• 分子式: C26H24N4O5
• 平均质量: 472.49256
• 单一同位素质量: 472.17466989
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1Cc2c([nH]nc2)CC1)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccc2c(c1)OCO2)(CC(=O)N1CCc2c(C1)cn[nH]2)c1ccccc1
• InChI: InChI=1S/C26H24N4O5/c31-23(29-9-8-20-18(15-29)13-27-28-20)11-26(19-4-2-1-3-5-19)12-24(32)30(25(26)33)14-17-6-7-21-22(10-17)35-16-34-21/h1-7,10,13H,8-9,11-12,14-16H2,(H,27,28)
• InChIKey: PRYQPLYGGVFLJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-3-phenylpyrrolidine-2,5-dione
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 12.975961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3352073
• LogD (pH = 7.4): 1.3352951
• Log P: 1.3352973
• 摩尔折射率: 126.2076 cm^3
• 极化性: 48.269367 Å^3
• 极化表面积: 104.83 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.04
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 5