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

• ChemBase编号: 679723
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: n12c(C(=O)NCc3oc(nn3)c3ccccc3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H13N5O2/c23-16(14-8-4-7-13-9-10-19-22(13)14)18-11-15-20-21-17(24-15)12-5-2-1-3-6-12/h1-10H,11H2,(H,18,23)
• InChIKey: YMVKUGNHSMWPFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.253771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.301295
• LogD (pH = 7.4): 1.3013493
• Log P: 1.30135
• 摩尔折射率: 109.7973 cm^3
• 极化性: 33.61235 Å^3
• 极化表面积: 85.32 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: 0.81
• LOG S: -2.22
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4