5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 629950
• Molecular Formular: C22H24FN5O
• Molecular Mass: 393.4572632
• Monoisotopic Mass: 393.19648863
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2cnc(nc2)C(C)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C22H24FN5O/c1-14(2)21-24-10-17(11-25-21)22(29)28-9-3-4-16(13-28)20-19(12-26-27-20)15-5-7-18(23)8-6-15/h5-8,10-12,14,16H,3-4,9,13H2,1-2H3,(H,26,27)
• InChIKey: IEXXUDGWQYCDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2085574
• LogD (pH = 7.4): 3.2086308
• Log P: 3.2086318
• Molar Refractivity: 111.1012 cm^3
• Polarizability: 42.299675 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -3.9
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4