N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 461311
• 分子式: C15H11N5OS2
• 平均质量: 341.41074
• 单一同位素质量: 341.040502
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H11N5OS2/c21-14(11-9-23-15(19-11)12-3-1-6-22-12)17-7-10-8-18-20-5-2-4-16-13(10)20/h1-6,8-9H,7H2,(H,17,21)
• InChIKey: FQZSLXDYDVVDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2983048
• LogD (pH = 7.4): 2.2983232
• Log P: 2.2983234
• 摩尔折射率: 109.1892 cm^3
• 极化性: 33.450523 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.11
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4