N-{1-[1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide

• ChemBase编号: 755322
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nc(nn1Cc1ccccc1)c1nc(sc1)C)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(c1nc(nn1Cc1ccccc1)c1csc(n1)C)C(C)C
• InChI: InChI=1S/C19H23N5OS/c1-12(2)17(20-13(3)25)19-22-18(16-11-26-14(4)21-16)23-24(19)10-15-8-6-5-7-9-15/h5-9,11-12,17H,10H2,1-4H3,(H,20,25)
• InChIKey: GKNLCWGVQBIKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide
• IUPAC传统名: N-{1-[2-benzyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-methylpropyl}acetamide
• 别名: N-{1-[1-benzyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.96346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5080504
• LogD (pH = 7.4): 3.508089
• Log P: 3.5080907
• 摩尔折射率: 124.17 cm^3
• 极化性: 39.699432 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.16
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6