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

• ChemBase编号: 390274
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1[nH]nc(c1C)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-14-17(15-6-3-2-4-7-15)21-22-18(14)19(25)23-11-9-20(10-12-23)16(24)8-5-13-26-20/h2-4,6-7,16,24H,5,8-13H2,1H3,(H,21,22)
• InChIKey: NJWFQHWQGRLZRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.716563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7023178
• LogD (pH = 7.4): 1.7021332
• Log P: 1.7023377
• 摩尔折射率: 100.1687 cm^3
• 极化性: 39.11556 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: 0.88
• LOG S: -2.54
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2