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

• ChemBase编号: 315853
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(n(nc1C1CCOCC1)CCc1ccccc1)c1cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1cc(cc(=O)[nH]1)c1nc(nn1CCc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C21H24N4O2/c1-15-13-18(14-19(26)22-15)21-23-20(17-8-11-27-12-9-17)24-25(21)10-7-16-5-3-2-4-6-16/h2-6,13-14,17H,7-12H2,1H3,(H,22,26)
• InChIKey: CLDWDZOLDCAXBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.478683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9428325
• LogD (pH = 7.4): 2.9428017
• Log P: 2.9428349
• 摩尔折射率: 118.5388 cm^3
• 极化性: 39.58593 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.11
• LOG S: -3.66
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5