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

• ChemBase编号: 861726
• 分子式: C18H15F3N4O
• 平均质量: 360.3331096
• 单一同位素质量: 360.11979578
• SMILES: c12c(noc1CCN(C2)c1nnc(cc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1ccc(nn1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O/c1-11-2-7-16(23-22-11)25-9-8-15-14(10-25)17(24-26-15)12-3-5-13(6-4-12)18(19,20)21/h2-7H,8-10H2,1H3
• InChIKey: OGBMBMISBOIBMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3102627
• LogD (pH = 7.4): 3.3404076
• Log P: 3.3408058
• 摩尔折射率: 93.188 cm^3
• 极化性: 33.723064 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.04
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2