N-[1-(pyridin-4-yl)propyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 657400
• 分子式: C21H17F3N4OS
• 平均质量: 430.4460896
• 单一同位素质量: 430.10751684
• SMILES: n12c(C(=O)NC(c3ccncc3)CC)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N4OS/c1-2-16(14-7-9-25-10-8-14)26-19(29)18-12-30-20-27-17(11-28(18)20)13-3-5-15(6-4-13)21(22,23)24/h3-12,16H,2H2,1H3,(H,26,29)
• InChIKey: IROFBZQZUGRZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-4-yl)propyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[1-(pyridin-4-yl)propyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[1-(4-pyridinyl)propyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.061969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.034568
• LogD (pH = 7.4): 4.1427746
• Log P: 4.1443906
• 摩尔折射率: 119.5014 cm^3
• 极化性: 40.996475 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -6.95
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4