N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 840968
• 分子式: C13H14N6OS
• 平均质量: 302.35486
• 单一同位素质量: 302.0949801
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H14N6OS/c1-17-2-3-19-12(17)10(7-15-19)11(20)14-6-9-8-18-4-5-21-13(18)16-9/h2-3,7-8H,4-6H2,1H3,(H,14,20)
• InChIKey: PIAGQSLALOPDMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.068887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9100274
• LogD (pH = 7.4): 0.9515081
• Log P: 0.9520659
• 摩尔折射率: 91.0347 cm^3
• 极化性: 29.83438 Å^3
• 极化表面积: 69.15 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: -0.43
• LOG S: -2.34
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 3