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

• ChemBase编号: 413813
• 分子式: C18H16ClN5OS
• 平均质量: 385.87054
• 单一同位素质量: 385.07640884
• SMILES: n12c(C(=O)N(CCc3c[nH]nc3)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C18H16ClN5OS/c1-23(7-6-12-8-20-21-9-12)17(25)16-11-26-18-22-15(10-24(16)18)13-2-4-14(19)5-3-13/h2-5,8-11H,6-7H2,1H3,(H,20,21)
• InChIKey: OHTCNVAVQMYQDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9639385
• LogD (pH = 7.4): 2.9656608
• Log P: 2.965683
• 摩尔折射率: 114.8857 cm^3
• 极化性: 39.56986 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.92
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5