2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylacetamide

• ChemBase编号: 735942
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c12nc(CC(=O)N(Cc3n[nH]c(c3)COC)C)cn1ccs2
• Canonical SMILES: CN(C(=O)Cc1cn2c(n1)scc2)Cc1cc([nH]n1)COC
• InChI: InChI=1S/C14H17N5O2S/c1-18(7-11-5-12(9-21-2)17-16-11)13(20)6-10-8-19-3-4-22-14(19)15-10/h3-5,8H,6-7,9H2,1-2H3,(H,16,17)
• InChIKey: PWVIVPWVLZBHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylacetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.776047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3495864
• LogD (pH = 7.4): 0.36297426
• Log P: 0.36316574
• 摩尔折射率: 95.286 cm^3
• 极化性: 31.39386 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.19
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6