N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 569233
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C17H16N6OS/c1-11(14-10-22-7-8-25-17(22)21-14)20-16(24)13-9-19-23(12(13)2)15-5-3-4-6-18-15/h3-11H,1-2H3,(H,20,24)
• InChIKey: MQWGOLATPQDINA-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)-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-methyl-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-methyl-1-pyridin-2-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.534849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8957558
• LogD (pH = 7.4): 1.9043306
• Log P: 1.9044412
• 摩尔折射率: 107.7398 cm^3
• 极化性: 35.400074 Å^3
• 极化表面积: 77.11 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: 1.75
• LOG S: -3.26
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4