2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 654892
• 分子式: C18H16F3N5O2
• 平均质量: 391.3471496
• 单一同位素质量: 391.12560944
• SMILES: c12c(n[nH]c1CCN(C(=O)Cc1nonc1C)C2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)Cc1nonc1C
• InChI: InChI=1S/C18H16F3N5O2/c1-10-15(25-28-24-10)8-16(27)26-7-6-14-13(9-26)17(23-22-14)11-2-4-12(5-3-11)18(19,20)21/h2-5H,6-9H2,1H3,(H,22,23)
• InChIKey: CQNNZQANSLMICL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 5-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.062658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0281467
• LogD (pH = 7.4): 2.0282376
• Log P: 2.0282388
• 摩尔折射率: 95.9067 cm^3
• 极化性: 35.376225 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.08
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3