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

• ChemBase编号: 817133
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnn2c1n(C)cc2)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C15H19N5OS/c1-10(2)13-17-11(9-22-13)8-19(4)15(21)12-7-16-20-6-5-18(3)14(12)20/h5-7,9-10H,8H2,1-4H3
• InChIKey: STPYQNWSKNNKHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2140644
• LogD (pH = 7.4): 2.2146513
• Log P: 2.2146587
• 摩尔折射率: 96.464 cm^3
• 极化性: 32.12529 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 1.51
• LOG S: -2.79
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4