6-(2-chlorophenyl)-N-[1-(pyridin-4-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 478453
• 分子式: C20H17ClN4OS
• 平均质量: 396.89318
• 单一同位素质量: 396.08115986
• SMILES: n12c(C(=O)NC(Cc3ccncc3)C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1ccccc1Cl)Cc1ccncc1
• InChI: InChI=1S/C20H17ClN4OS/c1-13(10-14-6-8-22-9-7-14)23-19(26)18-12-27-20-24-17(11-25(18)20)15-4-2-3-5-16(15)21/h2-9,11-13H,10H2,1H3,(H,23,26)
• InChIKey: GAECSRIGRFFXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-[1-(pyridin-4-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-[1-(pyridin-4-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-(1-methyl-2-pyridin-4-ylethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.105352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.519097
• LogD (pH = 7.4): 3.6349728
• Log P: 3.6367254
• 摩尔折射率: 118.5635 cm^3
• 极化性: 41.86024 Å^3
• 极化表面积: 59.29 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: 1
• Log P: 4.09
• LOG S: -4.29
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5