N-[4-(1H-pyrazol-1-yl)butan-2-yl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 562611
• 分子式: C20H18F3N5OS
• 平均质量: 433.4500296
• 单一同位素质量: 433.11841588
• SMILES: n12c(C(=O)NC(CCn3nccc3)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C20H18F3N5OS/c1-13(7-10-27-9-2-8-24-27)25-18(29)17-12-30-19-26-16(11-28(17)19)14-3-5-15(6-4-14)20(21,22)23/h2-6,8-9,11-13H,7,10H2,1H3,(H,25,29)
• InChIKey: UHTHVSKOYVUJLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.130609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.402843
• LogD (pH = 7.4): 3.4045858
• Log P: 3.404608
• 摩尔折射率: 130.3795 cm^3
• 极化性: 40.59851 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -7.47
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6