{1-[3-(1H-pyrazol-1-yl)benzoyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

• ChemBase ID: 589708
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: C(=O)(N1C(C=CC1)CO)c1cc(n2nccc2)ccc1
• Canonical SMILES: OCC1C=CCN1C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H15N3O2/c19-11-14-6-2-8-17(14)15(20)12-4-1-5-13(10-12)18-9-3-7-16-18/h1-7,9-10,14,19H,8,11H2
• InChIKey: WKALONOWVDHBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(1H-pyrazol-1-yl)benzoyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol
• IUPAC Traditional name: {1-[3-(pyrazol-1-yl)benzoyl]-2,5-dihydropyrrol-2-yl}methanol
• Synonyms: {1-[3-(1H-pyrazol-1-yl)benzoyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0823554
• LogD (pH = 7.4): 1.0824118
• Log P: 1.0824125
• Molar Refractivity: 77.6036 cm^3
• Polarizability: 29.092674 Å^3
• Polar Surface Area: 58.36 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: -0.39
• LOG S: -2.14
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3