N-cyclobutyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 664430
• 分子式: C17H14F3N3OS
• 平均质量: 365.3727696
• 单一同位素质量: 365.08096774
• SMILES: n12c(C(=O)NC3CCC3)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NC1CCC1
• InChI: InChI=1S/C17H14F3N3OS/c18-17(19,20)11-4-1-3-10(7-11)13-8-23-14(9-25-16(23)22-13)15(24)21-12-5-2-6-12/h1,3-4,7-9,12H,2,5-6H2,(H,21,24)
• InChIKey: ZMCINCPAQITOIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-cyclobutyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-cyclobutyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.125707
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.607005
• LogD (pH = 7.4): 3.6086051
• Log P: 3.6086257
• 摩尔折射率: 99.9151 cm^3
• 极化性: 33.48058 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: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.64
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3