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

• ChemBase编号: 608910
• 分子式: C17H15F3N6O2
• 平均质量: 392.3352096
• 单一同位素质量: 392.12085841
• SMILES: c12c(noc1CCN(C2)C(=O)CCn1nnnc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)CCn1cnnn1
• InChI: InChI=1S/C17H15F3N6O2/c18-17(19,20)12-3-1-11(2-4-12)16-13-9-25(7-5-14(13)28-22-16)15(27)6-8-26-10-21-23-24-26/h1-4,10H,5-9H2
• InChIKey: BFKALJFOWUZFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3,4-tetrazol-1-yl)-1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(1,2,3,4-tetrazol-1-yl)-1-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(1H-tetrazol-1-yl)propanoyl]-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): 1.4392477
• LogD (pH = 7.4): 1.4392481
• Log P: 1.4392481
• 摩尔折射率: 106.0242 cm^3
• 极化性: 34.65423 Å^3
• 极化表面积: 89.94 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: 7
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.4
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4