5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 465501
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-14-21-10-7-17(22-14)15-8-11-24(12-9-15)20(27)18-13-19(26)25(23-18)16-5-3-2-4-6-16/h2-7,10,13,15,23H,8-9,11-12H2,1H3
• InChIKey: QTDWDWXJHNZFSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.0158806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0731541
• LogD (pH = 7.4): 0.30608416
• Log P: 1.6268822
• 摩尔折射率: 112.9132 cm^3
• 极化性: 38.320545 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.29
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3