5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-4-propylpyrimidine

• ChemBase ID: 347479
• Molecular Formular: C22H24FN5O
• Molecular Mass: 393.4572632
• Monoisotopic Mass: 393.19648863
• SMILES: C(=O)(N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN5O/c1-2-4-20-19(11-24-14-25-20)22(29)28-10-3-5-16(13-28)21-18(12-26-27-21)15-6-8-17(23)9-7-15/h6-9,11-12,14,16H,2-5,10,13H2,1H3,(H,26,27)
• InChIKey: DVSDRPYNEFIOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-4-propylpyrimidine
• IUPAC Traditional name: 5-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-4-propylpyrimidine
• Synonyms: 5-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-4-propylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.873025
• LogD (pH = 7.4): 2.873106
• Log P: 2.8731072
• Molar Refractivity: 111.0948 cm^3
• Polarizability: 42.2991 Å^3
• Polar Surface Area: 74.77 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: 2.5
• LOG S: -4.2
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5