5-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-propylpyrimidine

• ChemBase ID: 663497
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-2-6-20-19(13-23-15-24-20)22(28)27-11-9-17(10-12-27)21-18(14-25-26-21)16-7-4-3-5-8-16/h3-5,7-8,13-15,17H,2,6,9-12H2,1H3,(H,25,26)
• InChIKey: PGMGOSBMPSJWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.688766
• LogD (pH = 7.4): 2.6888473
• Log P: 2.6888485
• Molar Refractivity: 110.9772 cm^3
• Polarizability: 42.658348 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: 2.55
• LOG S: -4.12
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5