1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 473156
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C15H17N5OS/c1-10-7-11(2)20(17-10)12-3-4-18(8-12)14(21)13-9-19-5-6-22-15(19)16-13/h5-7,9,12H,3-4,8H2,1-2H3
• InChIKey: VLIQPEWMKZHKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98300725
• LogD (pH = 7.4): 0.98577243
• Log P: 0.9858078
• 摩尔折射率: 107.3124 cm^3
• 极化性: 31.435564 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.11
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2