N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 697243
• 分子式: C20H20FN5OS
• 平均质量: 397.4691032
• 单一同位素质量: 397.13725951
• SMILES: n12c(C(=O)N(CCc3c([nH]nc3C)C)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1)c(cs2)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H20FN5OS/c1-12-16(13(2)24-23-12)8-9-25(3)19(27)18-11-28-20-22-17(10-26(18)20)14-4-6-15(21)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,23,24)
• InChIKey: BSWAPTGPPHVKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8302646
• LogD (pH = 7.4): 2.8352084
• Log P: 2.8352718
• 摩尔折射率: 120.0385 cm^3
• 极化性: 40.885433 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.41
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5