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

• ChemBase编号: 611285
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c([nH]nc2CC)CCN(C(=O)Nc2c(c3oc(cc3)C)cccc2)C1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)Nc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C20H22N4O2/c1-3-16-15-12-24(11-10-18(15)23-22-16)20(25)21-17-7-5-4-6-14(17)19-9-8-13(2)26-19/h4-9H,3,10-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: AWAZPNBFQITBQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.314293
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8229249
• LogD (pH = 7.4): 2.8235345
• Log P: 2.8235474
• 摩尔折射率: 102.8838 cm^3
• 极化性: 38.877525 Å^3
• 极化表面积: 74.16 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: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.67
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 3