6-{1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 539216
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C20H20FN5O2/c1-12-22-16(11-19(27)23-12)14-6-8-26(9-7-14)20(28)18-10-17(24-25-18)13-2-4-15(21)5-3-13/h2-5,10-11,14H,6-9H2,1H3,(H,24,25)(H,22,23,27)
• InChIKey: BQUVOEPZEJYWKE-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}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-(1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 9.402798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.942988
• LogD (pH = 7.4): 2.9388995
• Log P: 2.9430726
• 摩尔折射率: 103.4461 cm^3
• 极化性: 39.251385 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: -0.34
• LOG S: -3.0
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3