5-methyl-4-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 364996
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C22H23N3O3/c1-14-19(22(28)24-23-14)12-20(26)25-10-4-7-18(13-25)21(27)17-9-8-15-5-2-3-6-16(15)11-17/h2-3,5-6,8-9,11,18H,4,7,10,12-13H2,1H3,(H2,23,24,28)
• InChIKey: CWEUSDBOTIAWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-methyl-4-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrazol-3-one
• Synonyms: 5-methyl-4-{2-[3-(2-naphthoyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.918715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5267099
• LogD (pH = 7.4): 1.4211385
• Log P: 1.528264
• Molar Refractivity: 118.195 cm^3
• Polarizability: 41.835323 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.44
• LOG S: -4.89
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 4