6-methyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 544504
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1c(c2cc(=O)[nH]c(c2)C)[nH]nc1CCc1ccccc1
• Canonical SMILES: Cc1cc(cc(=O)[nH]1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C16H16N4O/c1-11-9-13(10-15(21)17-11)16-18-14(19-20-16)8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,17,21)(H,18,19,20)
• InChIKey: KUBQIKCSBLCBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 6-methyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 5.5995755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5847228
• LogD (pH = 7.4): 1.4653504
• Log P: 2.829212
• 摩尔折射率: 84.5274 cm^3
• 极化性: 30.493864 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.95
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4