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

• ChemBase编号: 592843
• 分子式: C18H13ClN4OS
• 平均质量: 368.84002
• 单一同位素质量: 368.04985974
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCc1ccncc1
• Canonical SMILES: Clc1ccccc1c1nc2n(c1)c(cs2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H13ClN4OS/c19-14-4-2-1-3-13(14)15-10-23-16(11-25-18(23)22-15)17(24)21-9-12-5-7-20-8-6-12/h1-8,10-11H,9H2,(H,21,24)
• InChIKey: DJRDTTGKJISZFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.926827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8203845
• LogD (pH = 7.4): 2.9298503
• Log P: 2.9314892
• 摩尔折射率: 109.3897 cm^3
• 极化性: 38.179546 Å^3
• 极化表面积: 59.29 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.77
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4