(4-{[1-(1-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase ID: 697312
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)cn(nc1)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C17H21N3O2/c1-19-11-16(9-18-19)17(22)20-7-6-15(10-20)8-13-2-4-14(12-21)5-3-13/h2-5,9,11,15,21H,6-8,10,12H2,1H3
• InChIKey: ZURXYXDJYKZIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[1-(1-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (4-{[1-(1-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• Synonyms: [4-({1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2808777
• LogD (pH = 7.4): 1.2808913
• Log P: 1.2808914
• Molar Refractivity: 97.3577 cm^3
• Polarizability: 32.26634 Å^3
• Polar Surface Area: 58.36 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: 0.09
• LOG S: -2.77
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4