N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 496094
• 分子式: C19H18FN5OS
• 平均质量: 383.4425232
• 单一同位素质量: 383.12160944
• SMILES: n12c(C(=O)N(Cc3c([nH]nc3C)C)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1)c(cs2)C(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H18FN5OS/c1-11-15(12(2)23-22-11)8-24(3)18(26)17-10-27-19-21-16(9-25(17)19)13-4-6-14(20)7-5-13/h4-7,9-10H,8H2,1-3H3,(H,22,23)
• InChIKey: GMQFXJIHSCXYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(4-fluorophenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.042648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5421858
• LogD (pH = 7.4): 2.5465546
• Log P: 2.5466106
• 摩尔折射率: 115.2835 cm^3
• 极化性: 39.04819 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: 3.1
• LOG S: -5.68
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4