N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase编号: 577769
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)Cc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(Nn1c(C)cc(cc1=O)C)Cc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H16N6O2/c1-10-7-11(2)22(15(24)8-10)21-14(23)9-13-18-16(20-19-13)12-3-5-17-6-4-12/h3-8H,9H2,1-2H3,(H,21,23)(H,18,19,20)
• InChIKey: YJJIBJDESSHGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]acetamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]acetamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.087423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1249382
• LogD (pH = 7.4): 0.6751862
• Log P: 1.1368583
• 摩尔折射率: 101.3271 cm^3
• 极化性: 33.43135 Å^3
• 极化表面积: 103.87 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: 2
• Log P: 0.47
• LOG S: -1.97
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4