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

• ChemBase编号: 600388
• 分子式: C20H20FN5OS
• 平均质量: 397.4691032
• 单一同位素质量: 397.13725951
• SMILES: n12c(C(=O)N(Cc3c(n(nc3C)C)C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H20FN5OS/c1-12-16(13(2)25(4)23-12)9-24(3)19(27)18-11-28-20-22-17(10-26(18)20)14-6-5-7-15(21)8-14/h5-8,10-11H,9H2,1-4H3
• InChIKey: KJRMTWJKCQXWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-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): 2.666647
• LogD (pH = 7.4): 2.6702406
• Log P: 2.6702867
• 摩尔折射率: 130.4995 cm^3
• 极化性: 40.807728 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -6.02
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4