{4-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase ID: 509868
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H23N3O2/c23-12-14-6-4-13(5-7-14)10-15-8-9-22(11-15)19(24)18-16-2-1-3-17(16)20-21-18/h4-7,15,23H,1-3,8-12H2,(H,20,21)
• InChIKey: SLFAONQGPMSVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC Traditional name: {4-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• Synonyms: (4-{[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.314841
• LogD (pH = 7.4): 2.3148448
• Log P: 2.3148448
• Molar Refractivity: 94.6824 cm^3
• Polarizability: 35.14811 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.74
• LOG S: -2.21
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4