6-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 445422
• 分子式: C18H16FN5OS
• 平均质量: 369.4159432
• 单一同位素质量: 369.10595938
• SMILES: n12c(C(=O)N(Cc3n[nH]c(c3)C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C18H16FN5OS/c1-11-6-14(22-21-11)8-23(2)17(25)16-10-26-18-20-15(9-24(16)18)12-4-3-5-13(19)7-12/h3-7,9-10H,8H2,1-2H3,(H,21,22)
• InChIKey: NNNKHQBMCDFUQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4949868
• LogD (pH = 7.4): 2.4966905
• Log P: 2.4967122
• 摩尔折射率: 110.1698 cm^3
• 极化性: 37.294895 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.91
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4