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

• ChemBase编号: 520663
• 分子式: C19H18FN5OS
• 平均质量: 383.4425232
• 单一同位素质量: 383.12160944
• SMILES: n12c(C(=O)N(Cc3n(ccn3)CC)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H18FN5OS/c1-3-24-9-8-21-17(24)11-23(2)18(26)16-12-27-19-22-15(10-25(16)19)13-4-6-14(20)7-5-13/h4-10,12H,3,11H2,1-2H3
• InChIKey: OMNZPKMYHQPMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-(4-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): 1.9107995
• LogD (pH = 7.4): 2.4299984
• Log P: 2.4466755
• 摩尔折射率: 113.782 cm^3
• 极化性: 39.131573 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: 2.47
• LOG S: -5.27
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4