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

• ChemBase编号: 596115
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1nc2n(c1)CCS2)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccccc1)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H18N6O2S/c1-12-20-22(17(25)23(12)14-5-3-2-4-6-14)11-15(24)18-9-13-10-21-7-8-26-16(21)19-13/h2-6,10H,7-9,11H2,1H3,(H,18,24)
• InChIKey: WNPDJNLWHUIYOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.208944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.190518
• LogD (pH = 7.4): 1.2320188
• Log P: 1.2325767
• 摩尔折射率: 97.9484 cm^3
• 极化性: 37.306793 Å^3
• 极化表面积: 82.83 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: -1.43
• LOG S: -1.99
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 5