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

• ChemBase编号: 532359
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(nn1CC(O)CC)c1ccc(C(=O)N)cc1)c1[nH]c(cc1)CC
• Canonical SMILES: CCC(Cn1nc(nc1c1ccc([nH]1)CC)c1ccc(cc1)C(=O)N)O
• InChI: InChI=1S/C19H23N5O2/c1-3-14-9-10-16(21-14)19-22-18(23-24(19)11-15(25)4-2)13-7-5-12(6-8-13)17(20)26/h5-10,15,21,25H,3-4,11H2,1-2H3,(H2,20,26)
• InChIKey: YLZAFKLIUITUKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.796872
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6185257
• LogD (pH = 7.4): 2.6185322
• Log P: 2.6185324
• 摩尔折射率: 133.2717 cm^3
• 极化性: 38.83825 Å^3
• 极化表面积: 109.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.38
• LOG S: -3.81
• 极化表面积: 109.82 Å^2
• 可自由旋转的化学键: 7