6-(4-chlorophenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 417866
• 分子式: C19H17ClN4OS2
• 平均质量: 416.94748
• 单一同位素质量: 416.05323086
• SMILES: n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C19H17ClN4OS2/c1-12-17(27-11-22-12)3-2-8-21-18(25)16-10-26-19-23-15(9-24(16)19)13-4-6-14(20)7-5-13/h4-7,9-11H,2-3,8H2,1H3,(H,21,25)
• InChIKey: SBOWGSWDBVITAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.015926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8030183
• LogD (pH = 7.4): 3.804969
• Log P: 3.8049939
• 摩尔折射率: 120.6406 cm^3
• 极化性: 42.30557 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -7.27
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6