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

• ChemBase编号: 376206
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C16H17N5O2S/c22-16(12-9-18-21-6-2-1-5-13(12)21)17-10-14-19-15(23-20-14)8-11-4-3-7-24-11/h3-4,7,9H,1-2,5-6,8,10H2,(H,17,22)
• InChIKey: ABUMWZBNUISPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.310778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8730795
• LogD (pH = 7.4): 1.873117
• Log P: 1.8731179
• 摩尔折射率: 102.2715 cm^3
• 极化性: 33.11678 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 1.44
• LOG S: -2.93
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5