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

• ChemBase编号: 569586
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c12nc(cn1ccs2)CC(=O)NCCn1nc(cc1C)C
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCCn1nc(cc1C)C
• InChI: InChI=1S/C14H17N5OS/c1-10-7-11(2)19(17-10)4-3-15-13(20)8-12-9-18-5-6-21-14(18)16-12/h5-7,9H,3-4,8H2,1-2H3,(H,15,20)
• InChIKey: GZYNMUQTYPQGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.030405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77753973
• LogD (pH = 7.4): 0.793884
• Log P: 0.7940952
• 摩尔折射率: 103.9005 cm^3
• 极化性: 30.516552 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: 1.78
• LOG S: -2.93
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5