N-[(1S)-1-[1-tert-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 489150
• 分子式: C17H23N7OS
• 平均质量: 373.47582
• 单一同位素质量: 373.16847939
• SMILES: c1(nc(nn1C(C)(C)C)c1nc(sc1)C)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1C(C)(C)C)c1csc(n1)C)Cc1nc[nH]c1
• InChI: InChI=1S/C17H23N7OS/c1-10(25)20-13(6-12-7-18-9-19-12)16-22-15(14-8-26-11(2)21-14)23-24(16)17(3,4)5/h7-9,13H,6H2,1-5H3,(H,18,19)(H,20,25)/t13-/m0/s1
• InChIKey: DCTKCGGPXFWRSQ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-[1-tert-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: N-[(1S)-1-[2-tert-butyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide
• 别名: N-[(1S)-1-[1-tert-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.533819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49779376
• LogD (pH = 7.4): 1.3112919
• Log P: 1.3635176
• 摩尔折射率: 121.3634 cm^3
• 极化性: 38.39214 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 0.7
• LOG S: -2.51
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6