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

• ChemBase编号: 429555
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1Cc2c(noc2CC1)c1ccccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-4-17-14(2)22-25(15(17)3)13-20(26)24-11-10-19-18(12-24)21(23-27-19)16-8-6-5-7-9-16/h5-9H,4,10-13H2,1-3H3
• InChIKey: UOABMHIXJCKBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-phenyl-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): 2.659555
• LogD (pH = 7.4): 2.6616755
• Log P: 2.6617026
• 摩尔折射率: 116.1613 cm^3
• 极化性: 40.474026 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.53
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4