4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole

• ChemBase编号: 700850
• 分子式: C18H15F3N4O3
• 平均质量: 392.3319096
• 单一同位素质量: 392.10962502
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O3/c19-18(20,21)12-2-1-3-13(6-12)27-10-16-23-15(9-28-16)17(26)25-5-4-14-11(8-25)7-22-24-14/h1-3,6-7,9H,4-5,8,10H2,(H,22,24)
• InChIKey: VHVRWGZQELNOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• IUPAC传统名: 4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• 别名: 5-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.975734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8765521
• LogD (pH = 7.4): 1.8766397
• Log P: 1.876642
• 摩尔折射率: 93.2412 cm^3
• 极化性: 33.754463 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.02
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4