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

• ChemBase编号: 492480
• 分子式: C19H18F3N3O2S
• 平均质量: 409.4253296
• 单一同位素质量: 409.10718249
• SMILES: n12c(C(=O)N[C@@H]3CC[C@H](CC3)O)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2S/c20-19(21,22)12-3-1-2-11(8-12)15-9-25-16(10-28-18(25)24-15)17(27)23-13-4-6-14(26)7-5-13/h1-3,8-10,13-14,26H,4-7H2,(H,23,27)/t13-,14-
• InChIKey: DMIMDXXTDAAYOX-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1094224
• LogD (pH = 7.4): 3.111024
• Log P: 3.1110444
• 摩尔折射率: 110.7866 cm^3
• 极化性: 37.805252 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.45
• LOG S: -6.6
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3