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

• ChemBase编号: 670118
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c2n(nc1)cccc2)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cnn2c1cccc2)C)C
• InChI: InChI=1S/C16H19N5O2/c1-10(2)8-14-19-16(23-20-14)11(3)18-15(22)12-9-17-21-7-5-4-6-13(12)21/h4-7,9-11H,8H2,1-3H3,(H,18,22)
• InChIKey: ZZFKMOBTKZBTGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.261781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7641513
• LogD (pH = 7.4): 2.7641613
• Log P: 2.764162
• 摩尔折射率: 97.4035 cm^3
• 极化性: 32.48278 Å^3
• 极化表面积: 85.32 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: 1.77
• LOG S: -3.0
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5