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

• ChemBase编号: 417413
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c12c(noc1CCN(C2)Cc1n(C2CC2)cnc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1cncn1C1CC1
• InChI: InChI=1S/C19H19FN4O/c20-14-3-1-2-13(8-14)19-17-11-23(7-6-18(17)25-22-19)10-16-9-21-12-24(16)15-4-5-15/h1-3,8-9,12,15H,4-7,10-11H2
• InChIKey: OKWJRLUJTAHULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-cyclopropyl-5-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}imidazole
• 别名: 5-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96983784
• LogD (pH = 7.4): 2.224916
• Log P: 2.4013987
• 摩尔折射率: 93.8736 cm^3
• 极化性: 36.117043 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.45
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4