N-{1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methyl-1-oxobutan-2-yl}acetamide

• ChemBase编号: 656316
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c12c(n[nH]c2CCN(C(=O)C(NC(=O)C)C(C)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C20H24N4O4/c1-11(2)18(21-12(3)25)20(26)24-7-6-15-14(9-24)19(23-22-15)13-4-5-16-17(8-13)28-10-27-16/h4-5,8,11,18H,6-7,9-10H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: CESMAHNIWVOGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methyl-1-oxobutan-2-yl}acetamide
• IUPAC传统名: N-{1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methyl-1-oxobutan-2-yl}acetamide
• 别名: N-(1-{[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-2-methylpropyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.40215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1841019
• LogD (pH = 7.4): 1.1841894
• Log P: 1.1841944
• 摩尔折射率: 102.6809 cm^3
• 极化性: 40.656116 Å^3
• 极化表面积: 96.55 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: 2
• Log P: 2.03
• LOG S: -3.74
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 4