5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 600874
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c2c(n[nH]1)CCN(C2)CC(Cc1cc2c(OCO2)cc1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)CC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H24N4O3/c1-12(7-13-3-4-16-17(8-13)26-11-25-16)9-23-6-5-15-14(10-23)18(22-21-15)19(24)20-2/h3-4,8,12H,5-7,9-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: MMAMSZICEADHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.414849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.76848567
• LogD (pH = 7.4): 0.9946691
• Log P: 1.5412292
• 摩尔折射率: 99.0796 cm^3
• 极化性: 37.423565 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.65
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5