6-{5-[(2-ethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-1-yl}-2-methyl-1,3-benzothiazole

• ChemBase编号: 585313
• 分子式: C16H16N6S
• 平均质量: 324.40344
• 单一同位素质量: 324.11571554
• SMILES: c1(n(ncn1)c1cc2sc(nc2cc1)C)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1Cc1ncnn1c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C16H16N6S/c1-3-15-17-6-7-21(15)9-16-18-10-19-22(16)12-4-5-13-14(8-12)23-11(2)20-13/h4-8,10H,3,9H2,1-2H3
• InChIKey: QSHGGKRIHSAVEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3740709
• LogD (pH = 7.4): 2.1836352
• Log P: 2.3622816
• 摩尔折射率: 89.9639 cm^3
• 极化性: 35.341534 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.35
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4