(3R,5S)-5-{3-[(2-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}pyrrolidin-3-ol

• ChemBase ID: 404512
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)Cc1ccc(cc1)C)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)[C@H]1NC[C@@H](C1)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H26N4O2/c1-15-7-9-16(10-8-15)14-26-22(19-12-18(27)13-23-19)24-21(25-26)11-17-5-3-4-6-20(17)28-2/h3-10,18-19,23,27H,11-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: XPXJTISOWZXRJF-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-{3-[(2-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5S)-5-{5-[(2-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl}pyrrolidin-3-ol
• Synonyms: (3R,5S)-5-[3-(2-methoxybenzyl)-1-(4-methylbenzyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.828863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7828108
• LogD (pH = 7.4): 2.5236192
• Log P: 3.1542552
• Molar Refractivity: 120.778 cm^3
• Polarizability: 42.024334 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.07
• LOG S: -2.72
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 6