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

• ChemBase编号: 749132
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)Cc1nc2n(c1)ccs2)C
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C19H19N5OS/c1-13(17-11-20-24(14(17)2)16-6-4-3-5-7-16)21-18(25)10-15-12-23-8-9-26-19(23)22-15/h3-9,11-13H,10H2,1-2H3,(H,21,25)
• InChIKey: WEXKTZCFLAERKF-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-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.968964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.646333
• LogD (pH = 7.4): 2.6598358
• Log P: 2.6600108
• 摩尔折射率: 113.7097 cm^3
• 极化性: 38.97281 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.54
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5