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

• ChemBase编号: 614384
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H25N3O3/c1-3-12-11(2)14(18-17-12)15(21)19-8-6-16(7-9-19)13(20)5-4-10-22-16/h13,20H,3-10H2,1-2H3,(H,17,18)
• InChIKey: KSRKRRVUMFUBFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5010543
• LogD (pH = 7.4): 0.5011459
• Log P: 0.5011681
• 摩尔折射率: 84.6229 cm^3
• 极化性: 31.817205 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.72
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2