1-(3,4-dimethylphenyl)-5-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1H-1,2,4-triazole

• ChemBase编号: 631659
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: c1(n(ncn1)c1cc(c(cc1)C)C)Cc1n2c(=NCC2)sc1
• Canonical SMILES: Cc1ccc(cc1C)n1ncnc1Cc1csc2=NCCn12
• InChI: InChI=1S/C16H17N5S/c1-11-3-4-13(7-12(11)2)21-15(18-10-19-21)8-14-9-22-16-17-5-6-20(14)16/h3-4,7,9-10H,5-6,8H2,1-2H3
• InChIKey: DSEPWSJABCWERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-5-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,4-dimethylphenyl)-5-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1,2,4-triazole
• 别名: 3-{[1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-5,6-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0458293
• LogD (pH = 7.4): 2.6772182
• Log P: 2.6960235
• 摩尔折射率: 92.5387 cm^3
• 极化性: 34.34894 Å^3
• 极化表面积: 46.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.7
• 极化表面积: 46.31 Å^2
• 可自由旋转的化学键: 3