8-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 659018
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C21H27N3O2/c1-2-16-5-7-17(8-6-16)18-15-19(23-22-18)20(25)24-12-3-9-21(11-13-24)10-4-14-26-21/h5-8,15H,2-4,9-14H2,1H3,(H,22,23)
• InChIKey: WFEWUEPSNAIIGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• Acid pKa: 9.408189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2945313
• LogD (pH = 7.4): 3.290467
• Log P: 3.294604
• 摩尔折射率: 103.4518 cm^3
• 极化性: 40.341885 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.59
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3