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

• ChemBase编号: 699880
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c(n[nH]c2CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N4O4/c1-11-7-12(2)22-20(26)18(11)21(27)25-6-5-15-14(9-25)19(24-23-15)13-3-4-16-17(8-13)29-10-28-16/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: WOUHZGDRWFEHPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.106009
• LogD (pH = 7.4): 1.1060122
• Log P: 1.106103
• 摩尔折射率: 107.9649 cm^3
• 极化性: 41.282833 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.32
• 极化表面积: 100.31 Å^2
• 可自由旋转的化学键: 2