2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 725115
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c12c(noc2CCN(C(=O)Cn2nc(cc2C)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)Cn1nc(cc1C)C
• InChI: InChI=1S/C23H22N4O2/c1-15-12-16(2)27(24-15)14-22(28)26-11-10-21-20(13-26)23(25-29-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: VTJNGFZULSSLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-(1-naphthyl)-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): 2.690672
• LogD (pH = 7.4): 2.6931574
• Log P: 2.6931894
• 摩尔折射率: 122.9693 cm^3
• 极化性: 44.402138 Å^3
• 极化表面积: 64.16 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: 2.93
• LOG S: -5.3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3