N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 848024
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C18H18N6O2S/c1-12(15-10-22-8-9-27-17(22)20-15)19-16(25)11-23-13(2)21-24(18(23)26)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,19,25)
• InChIKey: AZWPJNOZLGIEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)acetamide
• 别名: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.790892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6284212
• LogD (pH = 7.4): 1.6347991
• Log P: 1.634883
• 摩尔折射率: 111.5788 cm^3
• 极化性: 38.047844 Å^3
• 极化表面积: 82.31 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.34
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 5