N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 777186
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(c2n(nc1)cccc2)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnn2c1cccc2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C15H17N5O2/c1-10(2)14-17-13(18-22-14)9-19(3)15(21)11-8-16-20-7-5-4-6-12(11)20/h4-8,10H,9H2,1-3H3
• InChIKey: OVURYTKOCIXOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.283734
• LogD (pH = 7.4): 2.2837446
• Log P: 2.2837446
• 摩尔折射率: 93.2312 cm^3
• 极化性: 30.648298 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.78
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4