1-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 532791
• 分子式: C15H13N5OS2
• 平均质量: 343.42662
• 单一同位素质量: 343.05615206
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C15H13N5OS2/c1-19-4-5-20-15(19)11(8-17-20)13(21)16-7-10-9-23-14(18-10)12-3-2-6-22-12/h2-6,8-9H,7H2,1H3,(H,16,21)
• InChIKey: DAPZVHIQWOTOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.028155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4262877
• LogD (pH = 7.4): 2.426313
• Log P: 2.426314
• 摩尔折射率: 109.9167 cm^3
• 极化性: 33.80442 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.51
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4