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

• ChemBase编号: 770012
• 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)C)CC)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)Cc1nccn1C
• InChI: InChI=1S/C19H18FN5OS/c1-3-24(11-17-21-7-8-23(17)2)18(26)16-12-27-19-22-15(10-25(16)19)13-5-4-6-14(20)9-13/h4-10,12H,3,11H2,1-2H3
• InChIKey: FUFQCXBWQNSHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(3-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-6-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-6-(3-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[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): 1.8965492
• LogD (pH = 7.4): 2.4289958
• Log P: 2.4466755
• 摩尔折射率: 113.782 cm^3
• 极化性: 39.13453 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.27
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5