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

• ChemBase编号: 461385
• 分子式: C15H20F3N3O3
• 平均质量: 347.3328096
• 单一同位素质量: 347.14567618
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O3/c1-20-10(9-11(19-20)15(16,17)18)13(23)21-6-4-14(5-7-21)12(22)3-2-8-24-14/h9,12,22H,2-8H2,1H3
• InChIKey: DFLGWMYVTINZQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5432154
• LogD (pH = 7.4): 0.54321545
• Log P: 0.5432156
• 摩尔折射率: 91.181 cm^3
• 极化性: 29.538921 Å^3
• 极化表面积: 67.59 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: 1
• Log P: -0.18
• LOG S: -2.89
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2