[(2S)-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 623964
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H27N3O/c1-17-8-10-21(11-9-17)26-15-20(14-25-12-4-7-22(25)16-27)23(24-26)19-6-3-5-18(2)13-19/h3,5-6,8-11,13,15,22,27H,4,7,12,14,16H2,1-2H3/t22-/m0/s1
• InChIKey: DGPMGCOCHTXYCC-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6287487
• LogD (pH = 7.4): 3.216351
• Log P: 4.835842
• Molar Refractivity: 111.3125 cm^3
• Polarizability: 44.452 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.83
• LOG S: -4.78
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5