3-(1H-1,2,4-triazol-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: 439429
• 分子式: C18H16F3N5O2
• 平均质量: 391.3471496
• 单一同位素质量: 391.12560944
• SMILES: c12c(noc1CCN(C2)C(=O)CCn1ncnc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F)CCn1cncn1
• InChI: InChI=1S/C18H16F3N5O2/c19-18(20,21)13-3-1-12(2-4-13)17-14-9-25(7-5-15(14)28-24-17)16(27)6-8-26-11-22-10-23-26/h1-4,10-11H,5-9H2
• InChIKey: ILNPRGKMJXKDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,4-triazol-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-(1,2,4-triazol-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-1,2,4-triazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8008794
• LogD (pH = 7.4): 1.8011196
• Log P: 1.8011227
• 摩尔折射率: 106.6251 cm^3
• 极化性: 35.443756 Å^3
• 极化表面积: 77.05 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: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.85
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4