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

• ChemBase编号: 597591
• 分子式: C21H17FN4OS
• 平均质量: 392.4492832
• 单一同位素质量: 392.1107104
• SMILES: c1(n2c(nc(c2)c2c(F)cccc2)sc1)C(=O)N(C1CC1)Cc1ncccc1
• Canonical SMILES: Fc1ccccc1c1cn2c(n1)scc2C(=O)N(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C21H17FN4OS/c22-17-7-2-1-6-16(17)18-12-26-19(13-28-21(26)24-18)20(27)25(15-8-9-15)11-14-5-3-4-10-23-14/h1-7,10,12-13,15H,8-9,11H2
• InChIKey: WAQNLENROCOKON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-6-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-cyclopropyl-6-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)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): 3.2219758
• LogD (pH = 7.4): 3.2406163
• Log P: 3.240859
• 摩尔折射率: 116.387 cm^3
• 极化性: 40.7597 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 3.47
• LOG S: -3.72
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5