N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 314000
• 分子式: C17H14FN5OS
• 平均质量: 355.3893632
• 单一同位素质量: 355.09030931
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C17H14FN5OS/c1-21(16(24)15-11-22-6-7-25-17(22)20-15)9-12-8-19-23(10-12)14-4-2-13(18)3-5-14/h2-8,10-11H,9H2,1H3
• InChIKey: RGZYYVGRCYWTHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4300241
• LogD (pH = 7.4): 2.4300864
• Log P: 2.430087
• 摩尔折射率: 105.2029 cm^3
• 极化性: 34.87693 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: 2.35
• LOG S: -3.8
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4