N,N-dimethyl-5-{[2-(5-methylfuran-2-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 795610
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c2c([nH]n1)CCN(C2)Cc1c(c2oc(cc2)C)cccc1)C(=O)N(C)C
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCc2c(C1)c(n[nH]2)C(=O)N(C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-8-9-19(27-14)16-7-5-4-6-15(16)12-25-11-10-18-17(13-25)20(23-22-18)21(26)24(2)3/h4-9H,10-13H2,1-3H3,(H,22,23)
• InChIKey: DIIQKDXSSMFTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[2-(5-methylfuran-2-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[2-(5-methylfuran-2-yl)phenyl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[2-(5-methyl-2-furyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.943638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47151533
• LogD (pH = 7.4): 2.012395
• Log P: 2.265364
• 摩尔折射率: 107.3748 cm^3
• 极化性: 40.91455 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.83
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4