4-[5-(2,6-dimethylpyrimidin-4-yl)-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 610817
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(nn1CC(O)CC)c1ccc(C(=O)N)cc1)c1nc(nc(c1)C)C
• Canonical SMILES: CCC(Cn1nc(nc1c1cc(C)nc(n1)C)c1ccc(cc1)C(=O)N)O
• InChI: InChI=1S/C19H22N6O2/c1-4-15(26)10-25-19(16-9-11(2)21-12(3)22-16)23-18(24-25)14-7-5-13(6-8-14)17(20)27/h5-9,15,26H,4,10H2,1-3H3,(H2,20,27)
• InChIKey: CJKUENMJYTYCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,6-dimethylpyrimidin-4-yl)-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[5-(2,6-dimethylpyrimidin-4-yl)-1-(2-hydroxybutyl)-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[5-(2,6-dimethylpyrimidin-4-yl)-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.843276
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2431247
• LogD (pH = 7.4): 2.2435744
• Log P: 2.24358
• 摩尔折射率: 134.4699 cm^3
• 极化性: 39.289524 Å^3
• 极化表面积: 119.81 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: 6
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.05
• 极化表面积: 119.81 Å^2
• 可自由旋转的化学键: 6