5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 677560
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(c1cc(=O)n([nH]1)c1ccccc1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19-15-18(21-24(19)17-9-2-1-3-10-17)20(26)23-12-6-11-22(13-14-23)16-7-4-5-8-16/h1-3,9-10,15-16,21H,4-8,11-14H2
• InChIKey: LZEAAMAJIXRIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-2-phenyl-1H-pyrazol-3-one
• Synonyms: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0358276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14520374
• LogD (pH = 7.4): -0.0034604496
• Log P: -0.01661341
• Molar Refractivity: 112.5655 cm^3
• Polarizability: 38.747696 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.49
• Polar Surface Area: 61.34 Å^2
• Rotatable Bonds: 3