1-(3-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase ID: 319082
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: c1(c(C2CN(C(=O)c3cc(N4C(=O)CCC4)ccc3)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C26H28N4O2/c1-18-7-2-3-11-22(18)23-16-27-28-25(23)20-9-5-13-29(17-20)26(32)19-8-4-10-21(15-19)30-14-6-12-24(30)31/h2-4,7-8,10-11,15-16,20H,5-6,9,12-14,17H2,1H3,(H,27,28)
• InChIKey: JZVCXTWIMQUGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{3-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• Synonyms: 1-[3-({3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.219576
• LogD (pH = 7.4): 3.2196407
• Log P: 3.2196417
• Molar Refractivity: 126.3101 cm^3
• Polarizability: 48.593365 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -6.55
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4