6-{1-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 588502
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)c1c[nH]nc1c1ccccc1F
• InChI: InChI=1S/C19H18FN5O2/c20-15-4-2-1-3-13(15)18-14(10-23-24-18)19(27)25-7-5-12(6-8-25)16-9-17(26)22-11-21-16/h1-4,9-12H,5-8H2,(H,23,24)(H,21,22,26)
• InChIKey: JUTKNZYKVVRELM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.492855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.519598
• LogD (pH = 7.4): 2.516187
• Log P: 2.519654
• 摩尔折射率: 98.9442 cm^3
• 极化性: 37.499004 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 0.27
• LOG S: -3.42
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3