6-(2-chlorophenyl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 505167
• 分子式: C20H20ClN5OS
• 平均质量: 413.9237
• 单一同位素质量: 413.10770897
• SMILES: n12c(C(=O)NC(Cn3nc(cc3C)C)C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C20H20ClN5OS/c1-12-8-14(3)26(24-12)9-13(2)22-19(27)18-11-28-20-23-17(10-25(18)20)15-6-4-5-7-16(15)21/h4-8,10-11,13H,9H2,1-3H3,(H,22,27)
• InChIKey: IJBYJTCHLUAFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.087156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3973906
• LogD (pH = 7.4): 3.4017208
• Log P: 3.401776
• 摩尔折射率: 134.0864 cm^3
• 极化性: 43.103058 Å^3
• 极化表面积: 64.22 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: 5
• 质子供体: 1
• Log P: 4.77
• LOG S: -7.13
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5