4-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 517998
• 分子式: C17H15FN4O3
• 平均质量: 342.3244032
• 单一同位素质量: 342.11281858
• SMILES: c12c(noc1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H15FN4O3/c18-12-3-1-2-10(6-12)15-13-9-22(5-4-14(13)25-21-15)8-11-7-19-20-16(11)17(23)24/h1-3,6-7H,4-5,8-9H2,(H,19,20)(H,23,24)
• InChIKey: BGBDZQBXAFBDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8154125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46272963
• LogD (pH = 7.4): -0.7434689
• Log P: -0.46017355
• 摩尔折射率: 89.505 cm^3
• 极化性: 33.794544 Å^3
• 极化表面积: 95.25 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: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.17
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4