5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 404432
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-2-23-12-10-21-19(23)15-7-6-11-24(14-15)20(27)17-13-18(26)25(22-17)16-8-4-3-5-9-16/h3-5,8-10,12-13,15,22H,2,6-7,11,14H2,1H3
• InChIKey: RMZJYMWGNCMXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
• Synonyms: 5-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9906244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14849089
• LogD (pH = 7.4): 0.12709276
• Log P: 0.12345298
• Molar Refractivity: 113.9198 cm^3
• Polarizability: 38.761143 Å^3
• Polar Surface Area: 70.47 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: 0.95
• LOG S: -2.68
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 4