N-[(1-hydroxycyclohexyl)methyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 729865
• 分子式: C20H20F3N3O2S
• 平均质量: 423.4519096
• 单一同位素质量: 423.12283256
• SMILES: n12c(nc(c2)c2ccc(C(F)(F)F)cc2)scc1C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C20H20F3N3O2S/c21-20(22,23)14-6-4-13(5-7-14)15-10-26-16(11-29-18(26)25-15)17(27)24-12-19(28)8-2-1-3-9-19/h4-7,10-11,28H,1-3,8-9,12H2,(H,24,27)
• InChIKey: JIRQPYJVSPCAGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 3.7297945
• LogD (pH = 7.4): 3.7314088
• Log P: 3.7314296
• 摩尔折射率: 115.299 cm^3
• 极化性: 39.625267 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.29971
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 4.97
• LOG S: -7.2
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4