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

• ChemBase编号: 714203
• 分子式: C18H16ClN5OS
• 平均质量: 385.87054
• 单一同位素质量: 385.07640884
• SMILES: n12c(C(=O)N(Cc3cn(nc3)C)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H16ClN5OS/c1-22(8-12-7-20-23(2)9-12)17(25)16-11-26-18-21-15(10-24(16)18)13-3-5-14(19)6-4-13/h3-7,9-11H,8H2,1-2H3
• InChIKey: DKJHBDDTQOVWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-methyl-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): 2.7990177
• LogD (pH = 7.4): 2.8006766
• Log P: 2.8006978
• 摩尔折射率: 125.3467 cm^3
• 极化性: 39.489006 Å^3
• 极化表面积: 55.43 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -5.44
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4