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

• ChemBase编号: 498701
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1cn(nc1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)CCc1cnn(c1)C
• InChI: InChI=1S/C23H22N4O2/c1-26-14-16(13-24-26)9-10-22(28)27-12-11-21-20(15-27)23(25-29-21)19-8-4-6-17-5-2-3-7-18(17)19/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: VZQLXVJYALAGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 5-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): 2.966488
• LogD (pH = 7.4): 2.9665902
• Log P: 2.9665914
• 摩尔折射率: 123.0521 cm^3
• 极化性: 44.48183 Å^3
• 极化表面积: 64.16 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -4.88
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4