4-{5-[2-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)ethyl]-1-propyl-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 840229
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(nn(c1CCn1c(=O)cccc1C)CCC)c1ccc(C(=O)N)cc1
• Canonical SMILES: CCCn1nc(nc1CCn1c(C)cccc1=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H23N5O2/c1-3-12-25-17(11-13-24-14(2)5-4-6-18(24)26)22-20(23-25)16-9-7-15(8-10-16)19(21)27/h4-10H,3,11-13H2,1-2H3,(H2,21,27)
• InChIKey: BKUVNKYCSUJMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)ethyl]-1-propyl-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{5-[2-(2-methyl-6-oxopyridin-1-yl)ethyl]-1-propyl-1,2,4-triazol-3-yl}benzamide
• 别名: 4-{5-[2-(6-methyl-2-oxopyridin-1(2H)-yl)ethyl]-1-propyl-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

Provided by Chembridge

• Log P: 2.34
• LOG S: -3.86
• 极化表面积: 95.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 129.2397 cm^3
• 极化性: 39.533714 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.909002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3573403
• LogD (pH = 7.4): 2.3573513
• Log P: 2.3573515