N-[(1S)-2-(1H-imidazol-4-yl)-1-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide

• ChemBase编号: 334778
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c1(n(ncn1)c1cc2sc(nc2cc1)C)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@H](c1ncnn1c1ccc2c(c1)sc(n2)C)Cc1c[nH]cn1
• InChI: InChI=1S/C17H17N7OS/c1-10(25)22-15(5-12-7-18-8-19-12)17-20-9-21-24(17)13-3-4-14-16(6-13)26-11(2)23-14/h3-4,6-9,15H,5H2,1-2H3,(H,18,19)(H,22,25)/t15-/m0/s1
• InChIKey: NGZYKQLKUQJQCA-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-2-(1H-imidazol-4-yl)-1-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide
• IUPAC传统名: N-[(1S)-2-(1H-imidazol-4-yl)-1-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]ethyl]acetamide
• 别名: N-{(1S)-2-(1H-imidazol-4-yl)-1-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.386784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0036477495
• LogD (pH = 7.4): 0.7396263
• Log P: 0.7900609
• 摩尔折射率: 97.8393 cm^3
• 极化性: 38.556545 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.32
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5