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

• ChemBase编号: 323213
• 分子式: C15H16F3N5O2
• 平均质量: 355.3150496
• 单一同位素质量: 355.12560944
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N5O2/c1-8-19-10(7-13(24)20-8)9-2-4-23(5-3-9)14(25)11-6-12(22-21-11)15(16,17)18/h6-7,9H,2-5H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: JURDARYJHCZXRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.339465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.016849
• LogD (pH = 7.4): 1.9716135
• Log P: 2.0174713
• 摩尔折射率: 84.0672 cm^3
• 极化性: 29.992737 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: -0.72
• LOG S: -2.49
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3