N-[1-(3-methylphenyl)piperidin-4-yl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 423299
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-16-6-5-9-19(14-16)25-12-10-17(11-13-25)23-22(28)20-15-21(27)26(24-20)18-7-3-2-4-8-18/h2-9,14-15,17,24H,10-13H2,1H3,(H,23,28)
• InChIKey: CXMUTDMXBMLWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylphenyl)piperidin-4-yl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(3-methylphenyl)piperidin-4-yl]-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(3-methylphenyl)piperidin-4-yl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.9084725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8086405
• LogD (pH = 7.4): 1.355461
• Log P: 1.7650554
• 摩尔折射率: 121.3309 cm^3
• 极化性: 41.23977 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.03
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 4