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

• ChemBase ID: 556046
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-27-21-11-5-7-17(13-21)22-18(14-24-12-6-10-20(24)16-26)15-25(23-22)19-8-3-2-4-9-19/h2-5,7-9,11,13,15,20,26H,6,10,12,14,16H2,1H3/t20-/m0/s1
• InChIKey: XEOLKQGFQHMKMD-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5028586
• LogD (pH = 7.4): 2.1394024
• Log P: 3.651328
• Molar Refractivity: 107.6933 cm^3
• Polarizability: 43.39709 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.82
• LOG S: -3.52
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5