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

• ChemBase编号: 757025
• 分子式: C18H16F3N3OS
• 平均质量: 379.3993496
• 单一同位素质量: 379.09661781
• SMILES: n12c(C(=O)NC3CCCC3)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NC1CCCC1
• InChI: InChI=1S/C18H16F3N3OS/c19-18(20,21)12-5-3-4-11(8-12)14-9-24-15(10-26-17(24)23-14)16(25)22-13-6-1-2-7-13/h3-5,8-10,13H,1-2,6-7H2,(H,22,25)
• InChIKey: CYZJEGHEMZITSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-cyclopentyl-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): 4.0515723
• LogD (pH = 7.4): 4.053174
• Log P: 4.053194
• 摩尔折射率: 104.5161 cm^3
• 极化性: 35.301365 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: 4.98
• LOG S: -7.04
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3