N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 767032
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(nn(c2c1cccc2)C)C(=O)NC(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1nn(c2c1cccc2)C)C
• InChI: InChI=1S/C15H17N5O2/c1-4-12-17-15(22-19-12)9(2)16-14(21)13-10-7-5-6-8-11(10)20(3)18-13/h5-9H,4H2,1-3H3,(H,16,21)
• InChIKey: LMMZNHWBEMUGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-methylindazole-3-carboxamide
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.279735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2097256
• LogD (pH = 7.4): 2.2097259
• Log P: 2.2097259
• 摩尔折射率: 93.1931 cm^3
• 极化性: 31.24613 Å^3
• 极化表面积: 85.84 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: 0.94
• LOG S: -2.19
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4