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

• ChemBase编号: 653507
• 分子式: C18H19F3N6O
• 平均质量: 392.3782696
• 单一同位素质量: 392.15724392
• SMILES: c12c(noc1CCN(C2)CCCn1nnnc1C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1nnnn1CCCN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N6O/c1-12-22-24-25-27(12)9-2-8-26-10-7-16-15(11-26)17(23-28-16)13-3-5-14(6-4-13)18(19,20)21/h3-6H,2,7-11H2,1H3
• InChIKey: IZQAONATCOYYIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28182364
• LogD (pH = 7.4): 1.490568
• Log P: 2.2855115
• 摩尔折射率: 110.9498 cm^3
• 极化性: 36.45429 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.72
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5