N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 314970
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: CC(c1cn2c(n1)scc2)NC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C15H17N5OS/c1-10(12-9-19-6-7-22-15(19)18-12)17-14(21)11-8-16-20-5-3-2-4-13(11)20/h6-10H,2-5H2,1H3,(H,17,21)
• InChIKey: FLFQDZWBKQOZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.623696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3545682
• LogD (pH = 7.4): 1.3631452
• Log P: 1.3632559
• 摩尔折射率: 107.5183 cm^3
• 极化性: 31.42882 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.88
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3