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

• ChemBase编号: 775612
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1nc(no1)CC)C(C)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1nnn(c1)c1ccccc1)C(C)C
• InChI: InChI=1S/C17H20N6O2/c1-4-15-18-16(25-20-15)11-22(12(2)3)17(24)14-10-23(21-19-14)13-8-6-5-7-9-13/h5-10,12H,4,11H2,1-3H3
• InChIKey: CMCVCWNXMALRBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.734015
• LogD (pH = 7.4): 2.734015
• Log P: 2.734015
• 摩尔折射率: 94.2509 cm^3
• 极化性: 35.06956 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 1.12
• LOG S: -2.64
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6