(2,4,6-trimethyl-3-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)methanol

• ChemBase ID: 450023
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN1C(Cn2nccc2)CCC1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN1CCCC1Cn1cccn1)C
• InChI: InChI=1S/C19H27N3O/c1-14-10-15(2)19(13-23)16(3)18(14)12-21-8-4-6-17(21)11-22-9-5-7-20-22/h5,7,9-10,17,23H,4,6,8,11-13H2,1-3H3
• InChIKey: RYDVHQZAINBCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trimethyl-3-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (2,4,6-trimethyl-3-{[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)methanol
• Synonyms: (2,4,6-trimethyl-3-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0401026
• LogD (pH = 7.4): 1.4339414
• Log P: 3.3827024
• Molar Refractivity: 106.7438 cm^3
• Polarizability: 36.250362 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: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -3.06
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5