9-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 692650
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C21H27N3O3/c1-2-15-5-7-16(8-6-15)17-14-18(23-22-17)20(26)24-11-9-21(10-12-24)19(25)4-3-13-27-21/h5-8,14,19,25H,2-4,9-13H2,1H3,(H,22,23)
• InChIKey: OKHNHTTUFWATGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• LogD (pH = 7.4): 2.1427684
• Log P: 2.1469064
• 摩尔折射率: 104.7697 cm^3
• 极化性: 40.954327 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.40809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1468337

Provided by Chembridge

• Log P: 1.41
• LOG S: -3.1
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2