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

• ChemBase ID: 583716
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C20H23N5O2/c1-15-21-9-11-23(15)13-16-6-5-10-24(14-16)20(27)18-12-19(26)25(22-18)17-7-3-2-4-8-17/h2-4,7-9,11-12,16,22H,5-6,10,13-14H2,1H3
• InChIKey: ZJNBIWMIVQVUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0124593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6650855
• LogD (pH = 7.4): -0.5583386
• Log P: -0.85497904
• Molar Refractivity: 113.7692 cm^3
• Polarizability: 38.76523 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: 0.61
• LOG S: -2.38
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 4