6-(4-ethylphenyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 859116
• 分子式: C19H20N6OS2
• 平均质量: 412.5317
• 单一同位素质量: 412.11400129
• SMILES: n12c(nc(c2)c2ccc(cc2)CC)scc1C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C19H20N6OS2/c1-3-13-4-6-14(7-5-13)15-10-25-16(11-28-18(25)22-15)17(26)20-8-9-27-19-23-21-12-24(19)2/h4-7,10-12H,3,8-9H2,1-2H3,(H,20,26)
• InChIKey: ZZJWJMURWLQVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.007509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7761092
• LogD (pH = 7.4): 2.7778685
• Log P: 2.777891
• 摩尔折射率: 126.3635 cm^3
• 极化性: 43.41942 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -7.2
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6