2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 505616
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C(=O)(c1c(c2nc([nH]n2)CO)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: OCc1[nH]nc(n1)c1ccccc1C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C16H22N4O2/c1-10(2)20(11(3)4)16(22)13-8-6-5-7-12(13)15-17-14(9-21)18-19-15/h5-8,10-11,21H,9H2,1-4H3,(H,17,18,19)
• InChIKey: VPQMKRKJVFSOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-N,N-diisopropylbenzamide
• 别名: 2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]-N,N-diisopropylbenzamide

理论计算性质

JChem

• Acid pKa: 8.517915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1674578
• LogD (pH = 7.4): 2.1368942
• Log P: 2.1678667
• 摩尔折射率: 97.6801 cm^3
• 极化性: 32.8736 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 0.34
• LOG S: -3.01
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5