N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 687989
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCCc1nc(no1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CCNC(=O)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C15H17N5O2/c1-10(2)14-18-13(22-19-14)6-7-16-15(21)11-9-20-8-4-3-5-12(20)17-11/h3-5,8-10H,6-7H2,1-2H3,(H,16,21)
• InChIKey: MVLQIADCVDLMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6740465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9383236
• LogD (pH = 7.4): 1.9428782
• Log P: 1.9429367
• 摩尔折射率: 82.6204 cm^3
• 极化性: 30.010479 Å^3
• 极化表面积: 85.32 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: 1.43
• LOG S: -4.29
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4