5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 500573
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-14(2)20-23-11-18(21(28)25-20)22(29)27-10-6-9-16(13-27)19-17(12-24-26-19)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,16H,6,9-10,13H2,1-2H3,(H,24,26)(H,23,25,28)
• InChIKey: PQHFWLUPXGBKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-isopropyl-5-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 2-isopropyl-5-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.952289
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0680897
• LogD (pH = 7.4): 2.0576706
• Log P: 2.0682936
• Molar Refractivity: 111.7059 cm^3
• Polarizability: 43.46818 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.62
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4