[4-({1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase ID: 571780
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C22H31N3O2/c1-4-25-21(13-20(23-25)11-16(2)3)22(27)24-10-9-19(14-24)12-17-5-7-18(15-26)8-6-17/h5-8,13,16,19,26H,4,9-12,14-15H2,1-3H3
• InChIKey: XPZKZIQWABTBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [4-({1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• Synonyms: [4-({1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-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): 3.1211152
• LogD (pH = 7.4): 3.1211934
• Log P: 3.1211944
• Molar Refractivity: 120.3518 cm^3
• Polarizability: 41.390575 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -3.49
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7