2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 757816
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1nc(on1)C1CC1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C19H22N6O3/c1-13-22-25(19(27)24(13)11-14-5-3-2-4-6-14)12-17(26)20-10-9-16-21-18(28-23-16)15-7-8-15/h2-6,15H,7-12H2,1H3,(H,20,26)
• InChIKey: AVBLDXDARIWKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.733257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4324179
• LogD (pH = 7.4): 2.4324179
• Log P: 2.4324179
• 摩尔折射率: 101.6538 cm^3
• 极化性: 38.109596 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.99
• 极化表面积: 107.84 Å^2
• 可自由旋转的化学键: 8