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

• ChemBase编号: 865807
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c12c(noc1CCN(C2)CCn1nccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1noc2c1CN(CC2)CCn1cccn1
• InChI: InChI=1S/C23H22N4O/c1-2-5-18(6-3-1)19-7-9-20(10-8-19)23-21-17-26(14-11-22(21)28-25-23)15-16-27-13-4-12-24-27/h1-10,12-13H,11,14-17H2
• InChIKey: LTIAFYFSBKRCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-pyrazole
• IUPAC传统名: 1-{2-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrazole
• 别名: 3-biphenyl-4-yl-5-[2-(1H-pyrazol-1-yl)ethyl]-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): 1.6469189
• LogD (pH = 7.4): 3.376884
• Log P: 3.920258
• 摩尔折射率: 122.233 cm^3
• 极化性: 44.54364 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.88
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5