2-propyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyridine-4-carboxamide

• ChemBase编号: 592247
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)c1cc(ncc1)CCC)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)NC(c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H19N5O2/c1-3-5-15-10-13(7-9-20-15)17(24)21-12(2)18-22-16(23-25-18)14-6-4-8-19-11-14/h4,6-12H,3,5H2,1-2H3,(H,21,24)
• InChIKey: QNJFKAJUPBXSAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyridine-4-carboxamide
• IUPAC传统名: 2-propyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyridine-4-carboxamide
• 别名: 2-propyl-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.905092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3657234
• LogD (pH = 7.4): 2.3811617
• Log P: 2.3813608
• 摩尔折射率: 103.9994 cm^3
• 极化性: 35.490036 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.36
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6