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

• ChemBase编号: 848232
• 分子式: C21H21N5OS
• 平均质量: 391.48934
• 单一同位素质量: 391.14668132
• SMILES: c1(n2c(nc(c2)c2c(C)cccc2)sc1)C(=O)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1csc2n1cc(n2)c1ccccc1C)C1CC1
• InChI: InChI=1S/C21H21N5OS/c1-14-5-3-4-6-17(14)18-12-26-19(13-28-21(26)23-18)20(27)25(16-7-8-16)11-15-9-22-24(2)10-15/h3-6,9-10,12-13,16H,7-8,11H2,1-2H3
• InChIKey: NHUPPMHNHPRSIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-6-(2-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-cyclopropyl-6-(2-methylphenyl)-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): 3.1739924
• LogD (pH = 7.4): 3.1756184
• Log P: 3.1756392
• 摩尔折射率: 132.7943 cm^3
• 极化性: 42.323017 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: 2.87
• LOG S: -4.5
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5