4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-cyclopropylpyrrolidin-2-one

• ChemBase编号: 498934
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c12c(n[nH]c2CCN(C(=O)C2CN(C(=O)C2)C2CC2)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C21H22N4O4/c26-19-8-13(9-25(19)14-2-3-14)21(27)24-6-5-16-15(10-24)20(23-22-16)12-1-4-17-18(7-12)29-11-28-17/h1,4,7,13-14H,2-3,5-6,8-11H2,(H,22,23)
• InChIKey: WNGJOTAATABJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-cyclopropylpyrrolidin-2-one
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-cyclopropylpyrrolidin-2-one
• 别名: 4-{[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-1-cyclopropylpyrroli

理论计算性质

JChem

• Acid pKa: 14.068899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5447546
• LogD (pH = 7.4): 0.54484594
• Log P: 0.54484725
• 摩尔折射率: 104.1959 cm^3
• 极化性: 41.049202 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.53
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 3