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

• ChemBase编号: 642195
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H17N5O2/c23-16(13-10-19-22-9-5-4-8-14(13)22)18-11-15-20-21-17(24-15)12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,18,23)
• InChIKey: ROHOAVFIEOUJLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.300602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9723529
• LogD (pH = 7.4): 0.9723903
• Log P: 0.97239125
• 摩尔折射率: 111.4464 cm^3
• 极化性: 33.297966 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 0.78
• LOG S: -2.22
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4