3-{2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]phenyl}-1H-1,2,4-triazole

• ChemBase编号: 857585
• 分子式: C21H16FN5O2
• 平均质量: 389.3824432
• 单一同位素质量: 389.128803
• SMILES: c12c(noc2CCN(C(=O)c2c(c3nc[nH]n3)cccc2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C21H16FN5O2/c22-14-5-3-4-13(10-14)19-17-11-27(9-8-18(17)29-26-19)21(28)16-7-2-1-6-15(16)20-23-12-24-25-20/h1-7,10,12H,8-9,11H2,(H,23,24,25)
• InChIKey: XPIHHYPHEVPNFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-{2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]phenyl}-1H-1,2,4-triazole
• 别名: 3-(3-fluorophenyl)-5-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.822903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2980065
• LogD (pH = 7.4): 3.2824528
• Log P: 3.298249
• 摩尔折射率: 117.5351 cm^3
• 极化性: 40.34587 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.68
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3