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

• ChemBase ID: 323213
• Molecular Formular: C15H16F3N5O2
• Molecular Mass: 355.3150496
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• Synonyms: 2-methyl-6-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.339465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.016849
• LogD (pH = 7.4): 1.9716135
• Log P: 2.0174713
• Molar Refractivity: 84.0672 cm^3
• Polarizability: 29.992737 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.72
• LOG S: -2.49
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3