1-(4-fluorophenyl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)cyclopropane-1-carboxamide

• ChemBase编号: 436682
• 分子式: C17H16FN3OS
• 平均质量: 329.3918432
• 单一同位素质量: 329.09981137
• SMILES: c12nc(cn1ccs2)C(NC(=O)C1(CC1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C17H16FN3OS/c1-11(14-10-21-8-9-23-16(21)20-14)19-15(22)17(6-7-17)12-2-4-13(18)5-3-12/h2-5,8-11H,6-7H2,1H3,(H,19,22)
• InChIKey: FGCMPCUAYXPBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.434845
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9918904
• LogD (pH = 7.4): 3.0003064
• Log P: 3.0004184
• 摩尔折射率: 97.6129 cm^3
• 极化性: 32.789284 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.33
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4