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

• ChemBase编号: 594132
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(nc(n1)COc1ccccc1)C1CCCCC1)c1cn(c(=O)cc1)C
• Canonical SMILES: Cn1cc(ccc1=O)c1nc(nn1C1CCCCC1)COc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-24-14-16(12-13-20(24)26)21-22-19(15-27-18-10-6-3-7-11-18)23-25(21)17-8-4-2-5-9-17/h3,6-7,10-14,17H,2,4-5,8-9,15H2,1H3
• InChIKey: CLSAFENOGPEKPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9167454
• LogD (pH = 7.4): 3.9167454
• Log P: 3.9167454
• 摩尔折射率: 116.4744 cm^3
• 极化性: 39.724457 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.58
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 5