N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 493864
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(c2cc(C(=O)N(Cc3nc(on3)CC(C)C)CC)ccn2)cnnc1
• Canonical SMILES: CCN(C(=O)c1ccnc(c1)n1cnnc1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H21N7O2/c1-4-23(9-14-21-16(26-22-14)7-12(2)3)17(25)13-5-6-18-15(8-13)24-10-19-20-11-24/h5-6,8,10-12H,4,7,9H2,1-3H3
• InChIKey: XRUMTZMWZDZFKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.155764
• LogD (pH = 7.4): 1.1560677
• Log P: 1.1560717
• 摩尔折射率: 108.9562 cm^3
• 极化性: 35.39236 Å^3
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.03
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 7