6-[1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 741725
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-24-18(10-17(23-24)14-6-3-2-4-7-14)20(27)25-9-5-8-15(12-25)16-11-19(26)22-13-21-16/h2-4,6-7,10-11,13,15H,5,8-9,12H2,1H3,(H,21,22,26)
• InChIKey: RQZMIGZCDAWYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(2-methyl-5-phenylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5765202
• LogD (pH = 7.4): 2.5765162
• Log P: 2.5765367
• 摩尔折射率: 113.6673 cm^3
• 极化性: 39.57186 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.77
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3