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

• ChemBase编号: 408522
• 分子式: C21H16FN5O2
• 平均质量: 389.3824432
• 单一同位素质量: 389.128803
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(n2cnnc2)ccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C21H16FN5O2/c22-16-5-1-3-14(9-16)20-18-11-26(8-7-19(18)29-25-20)21(28)15-4-2-6-17(10-15)27-12-23-24-13-27/h1-6,9-10,12-13H,7-8,11H2
• InChIKey: KSUSXPPVNQVUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{3-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]phenyl}-1,2,4-triazole
• 别名: 3-(3-fluorophenyl)-5-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-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): 2.0697994
• LogD (pH = 7.4): 2.0699337
• Log P: 2.0699353
• 摩尔折射率: 117.4271 cm^3
• 极化性: 40.346027 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 0.92
• LOG S: -2.82
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3