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

• ChemBase编号: 568269
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c12c(noc1CCN(C2)Cc1c(n[nH]c1)C(=O)OCC)c1cc(F)ccc1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C19H19FN4O3/c1-2-26-19(25)18-13(9-21-22-18)10-24-7-6-16-15(11-24)17(23-27-16)12-4-3-5-14(20)8-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,21,22)
• InChIKey: BDSIUJLFCUCWRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9654078
• LogD (pH = 7.4): 2.7319622
• Log P: 2.760946
• 摩尔折射率: 99.0227 cm^3
• 极化性: 37.70563 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.69
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4