2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 554478
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(C(=O)N2C(c3c(C)cccc3)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H21N3O2/c1-14-7-2-3-8-15(14)19-10-6-12-24(19)21(26)18-13-17(22-23-18)16-9-4-5-11-20(16)25/h2-5,7-9,11,13,19,25H,6,10,12H2,1H3,(H,22,23)
• InChIKey: WZSCKUIMXCXGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 2-{5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 2-(5-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.799903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.928169
• LogD (pH = 7.4): 3.911603
• Log P: 3.9283926
• Molar Refractivity: 102.1048 cm^3
• Polarizability: 39.538853 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -2.58
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3