N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-3-yl)pyridine-3-carboxamide

• ChemBase编号: 748862
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(onc1CNC(=O)c1cnc(c2cnccc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1cccnc1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C17H17N5O2/c1-11(2)17-21-15(22-24-17)10-20-16(23)13-5-6-14(19-9-13)12-4-3-7-18-8-12/h3-9,11H,10H2,1-2H3,(H,20,23)
• InChIKey: MHZSTJDVDZXGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-(pyridin-3-yl)pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2,3'-bipyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.480054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9499874
• LogD (pH = 7.4): 1.9729842
• Log P: 1.9732873
• 摩尔折射率: 88.865 cm^3
• 极化性: 34.307594 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.47
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5