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

• ChemBase编号: 593565
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1nc(no1)c1occc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H16N6O3/c1-16-15(22)13-9-7-21(5-4-10(9)18-19-13)8-12-17-14(20-24-12)11-3-2-6-23-11/h2-3,6H,4-5,7-8H2,1H3,(H,16,22)(H,18,19)
• InChIKey: ABVYAZHXTWEQPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.395912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.035427406
• LogD (pH = 7.4): 0.3227166
• Log P: 0.33228528
• 摩尔折射率: 97.2302 cm^3
• 极化性: 31.860655 Å^3
• 极化表面积: 113.08 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: 7
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.15
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 4