6-{1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 842335
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C19H18FN5O2/c20-14-3-1-12(2-4-14)16-9-17(24-23-16)19(27)25-7-5-13(6-8-25)15-10-18(26)22-11-21-15/h1-4,9-11,13H,5-8H2,(H,23,24)(H,21,22,26)
• InChIKey: OVCQGZWECMPTRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.401828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4395792
• LogD (pH = 7.4): 2.4354568
• Log P: 2.439655
• 摩尔折射率: 98.8217 cm^3
• 极化性: 37.49037 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: -0.62
• LOG S: -2.66
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3