N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-(2-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 598537
• 分子式: C20H20FN5OS
• 平均质量: 397.4691032
• 单一同位素质量: 397.13725951
• SMILES: n12c(C(=O)N(CCn3nc(cc3C)C)C)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCN(C(=O)c1csc2n1cc(n2)c1ccccc1F)C
• InChI: InChI=1S/C20H20FN5OS/c1-13-10-14(2)26(23-13)9-8-24(3)19(27)18-12-28-20-22-17(11-25(18)20)15-6-4-5-7-16(15)21/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: PMCGTGDGXKTRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-(2-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-(2-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-(2-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7433157
• LogD (pH = 7.4): 2.747481
• Log P: 2.7475343
• 摩尔折射率: 129.9759 cm^3
• 极化性: 40.89423 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -6.32
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5