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

• ChemBase编号: 651976
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(nc(n1)COc1ccccc1)C1CCCCC1)Cc1c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1Cc1nc(nn1C1CCCCC1)COc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-20-15(12-21-14-22-20)11-19-23-18(13-27-17-9-5-2-6-10-17)24-25(19)16-7-3-1-4-8-16/h2,5-6,9-10,12,14,16H,1,3-4,7-8,11,13H2,(H,21,22,26)
• InChIKey: KAQBOJZCIONRBJ-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]methyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methyl}-3H-pyrimidin-4-one
• 别名: 5-{[1-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.380887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0080643
• LogD (pH = 7.4): 3.004032
• Log P: 3.0081565
• 摩尔折射率: 113.0159 cm^3
• 极化性: 38.78637 Å^3
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.82
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6