6-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 569284
• 分子式: C22H25F3N4O2
• 平均质量: 434.4547096
• 单一同位素质量: 434.19296072
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC2(C(C2)C(=O)NCc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1nn(c(c1)C)C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N4O2/c1-14-10-18(27-28(14)2)20(31)29-8-6-21(7-9-29)12-17(21)19(30)26-13-15-4-3-5-16(11-15)22(23,24)25/h3-5,10-11,17H,6-9,12-13H2,1-2H3,(H,26,30)
• InChIKey: QPQXOIRINKJTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(1,5-dimethylpyrazole-3-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.687473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.500012
• LogD (pH = 7.4): 2.5000157
• Log P: 2.500016
• 摩尔折射率: 121.5195 cm^3
• 极化性: 40.546864 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -6.72
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4