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

• ChemBase编号: 658908
• 分子式: C18H14F3N5OS
• 平均质量: 405.3968696
• 单一同位素质量: 405.08711575
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NCCn1cccn1
• InChI: InChI=1S/C18H14F3N5OS/c19-18(20,21)13-4-1-3-12(9-13)14-10-26-15(11-28-17(26)24-14)16(27)22-6-8-25-7-2-5-23-25/h1-5,7,9-11H,6,8H2,(H,22,27)
• InChIKey: MZQOHTNVQCPKRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.991164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9263175
• LogD (pH = 7.4): 2.9280512
• Log P: 2.9280734
• 摩尔折射率: 121.0953 cm^3
• 极化性: 36.95697 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: 3.88
• LOG S: -6.88
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5