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

• ChemBase编号: 422897
• 分子式: C21H17FN4OS
• 平均质量: 392.4492832
• 单一同位素质量: 392.1107104
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N(C1CC1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C21H17FN4OS/c22-16-3-1-2-15(10-16)18-12-26-19(13-28-21(26)24-18)20(27)25(17-4-5-17)11-14-6-8-23-9-7-14/h1-3,6-10,12-13,17H,4-5,11H2
• InChIKey: RTNBPJXCGPZEQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-6-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-cyclopropyl-6-(3-fluorophenyl)-N-(pyridin-4-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): 3.0482342
• LogD (pH = 7.4): 3.157748
• Log P: 3.159387
• 摩尔折射率: 116.9092 cm^3
• 极化性: 40.75379 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: 2.99
• LOG S: -3.31
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5