6-(1H-pyrazole-4-carbonyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 319120
• 分子式: C20H21F3N4O2
• 平均质量: 406.4015496
• 单一同位素质量: 406.16166059
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(C(=O)c1c[nH]nc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1c[nH]nc1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H21F3N4O2/c21-20(22,23)15-4-2-1-3-13(15)10-24-17(28)16-9-19(16)5-7-27(8-6-19)18(29)14-11-25-26-12-14/h1-4,11-12,16H,5-10H2,(H,24,28)(H,25,26)
• InChIKey: WZQMSHKTEKOHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1H-pyrazole-4-carbonyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(1H-pyrazole-4-carbonyl)-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(1H-pyrazol-4-ylcarbonyl)-N-[2-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.973174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7908946
• LogD (pH = 7.4): 1.7897778
• Log P: 1.7909282
• 摩尔折射率: 101.5258 cm^3
• 极化性: 37.05532 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -5.31
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4