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

• ChemBase编号: 610483
• 分子式: C18H14N4O2
• 平均质量: 318.32936
• 单一同位素质量: 318.11167571
• SMILES: n12c(C(=O)NCc3nc(oc3)c3ccccc3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H14N4O2/c23-17(16-8-4-7-15-9-10-20-22(15)16)19-11-14-12-24-18(21-14)13-5-2-1-3-6-13/h1-10,12H,11H2,(H,19,23)
• InChIKey: UIBFNVLICGKWDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2700512
• LogD (pH = 7.4): 2.2701063
• Log P: 2.270107
• 摩尔折射率: 109.7319 cm^3
• 极化性: 34.4755 Å^3
• 极化表面积: 72.43 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.7
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4