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

• ChemBase编号: 405259
• 分子式: C20H18FN5OS
• 平均质量: 395.4532232
• 单一同位素质量: 395.12160944
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)F)sc1)C(=O)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H18FN5OS/c1-24-9-13(8-22-24)10-25(16-6-7-16)19(27)18-12-28-20-23-17(11-26(18)20)14-2-4-15(21)5-3-14/h2-5,8-9,11-12,16H,6-7,10H2,1H3
• InChIKey: SRNIONANDLAZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(4-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-6-(4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-cyclopropyl-6-(4-fluorophenyl)-N-[(1-methyl-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): 2.8032413
• LogD (pH = 7.4): 2.8048985
• Log P: 2.8049197
• 摩尔折射率: 127.9695 cm^3
• 极化性: 40.23997 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: 2.34
• LOG S: -4.08
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5