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

• ChemBase编号: 709299
• 分子式: C19H16F3N5OS
• 平均质量: 419.4234496
• 单一同位素质量: 419.10276582
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N5OS/c1-26-9-12(8-24-26)5-6-23-17(28)16-11-29-18-25-15(10-27(16)18)13-3-2-4-14(7-13)19(20,21)22/h2-4,7-11H,5-6H2,1H3,(H,23,28)
• InChIKey: OLJBZQZSKKOUAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.009302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1377587
• LogD (pH = 7.4): 3.1394649
• Log P: 3.1394868
• 摩尔折射率: 126.3739 cm^3
• 极化性: 38.70062 Å^3
• 极化表面积: 64.22 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: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -7.49
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5