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

• ChemBase编号: 401809
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: c12c(noc1CCN(C2)Cc1nc([nH]c1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O/c1-11-22-8-14(23-11)9-25-7-6-16-15(10-25)17(24-26-16)12-2-4-13(5-3-12)18(19,20)21/h2-5,8H,6-7,9-10H2,1H3,(H,22,23)
• InChIKey: OKXFGHXBPPOJAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.349175
• LogD (pH = 7.4): 2.574784
• Log P: 2.7318401
• 摩尔折射率: 91.564 cm^3
• 极化性: 34.521694 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 1.35
• LOG S: -1.99
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3