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

• ChemBase ID: 720515
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: C(=O)(N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C23H27N5O/c1-3-5-21-20(12-24-15-25-21)23(29)28-11-4-6-18(14-28)22-19(13-26-27-22)17-9-7-16(2)8-10-17/h7-10,12-13,15,18H,3-6,11,14H2,1-2H3,(H,26,27)
• InChIKey: AXBZJQOPKIKPMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2437444
• LogD (pH = 7.4): 3.2438254
• Log P: 3.2438266
• Molar Refractivity: 115.9196 cm^3
• Polarizability: 44.422665 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: 3.02
• LOG S: -4.62
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5