2-ethyl-4-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyrimidine

• ChemBase ID: 753733
• Molecular Formular: C21H24FN5
• Molecular Mass: 365.4471632
• Monoisotopic Mass: 365.20157401
• SMILES: c1(c([nH]nc1)C1CCN(Cc2nc(ncc2)CC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H24FN5/c1-2-20-23-9-6-18(25-20)14-27-10-7-15(8-11-27)21-19(13-24-26-21)16-4-3-5-17(22)12-16/h3-6,9,12-13,15H,2,7-8,10-11,14H2,1H3,(H,24,26)
• InChIKey: NCVRIJGFQSQDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyrimidine
• IUPAC Traditional name: 2-ethyl-4-({4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)pyrimidine
• Synonyms: 2-ethyl-4-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4885324
• LogD (pH = 7.4): 3.123267
• Log P: 3.4688976
• Molar Refractivity: 105.7742 cm^3
• Polarizability: 40.912777 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -2.72
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5