5-methyl-4-(1H-pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

• ChemBase编号: 699900
• 分子式: C15H12F3N3O
• 平均质量: 307.2704896
• 单一同位素质量: 307.09324668
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)Cn1nccc1
• Canonical SMILES: Cc1oc(nc1Cn1cccn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3N3O/c1-10-13(9-21-7-3-6-19-21)20-14(22-10)11-4-2-5-12(8-11)15(16,17)18/h2-8H,9H2,1H3
• InChIKey: NADABLNVOATRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1H-pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• IUPAC传统名: 5-methyl-4-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• 别名: 5-methyl-4-(1H-pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.250999
• LogD (pH = 7.4): 3.2511208
• Log P: 3.2511222
• 摩尔折射率: 95.9862 cm^3
• 极化性: 27.603018 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.38
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3