1-cyclopropyl-5-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole

• ChemBase编号: 522059
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: c12c(noc1CCN(C2)Cc1n(C2CC2)cnc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc2c1CN(CC2)Cc1cncn1C1CC1)(F)F
• InChI: InChI=1S/C20H19F3N4O/c21-20(22,23)14-3-1-13(2-4-14)19-17-11-26(8-7-18(17)28-25-19)10-16-9-24-12-27(16)15-5-6-15/h1-4,9,12,15H,5-8,10-11H2
• InChIKey: KIOOAMBQNYOSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-({3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole
• IUPAC传统名: 1-cyclopropyl-5-({3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)imidazole
• 别名: 5-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6519254
• LogD (pH = 7.4): 2.9418013
• Log P: 3.1365452
• 摩尔折射率: 99.6309 cm^3
• 极化性: 37.46046 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.62
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4