N-[3-(hydroxymethyl)-2-methylphenyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}benzamide

• ChemBase ID: 836192
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(C2CN(C2)Cc2ccc(C(=O)Nc3c(c(CO)ccc3)C)cc2)nccc1
• Canonical SMILES: OCc1cccc(c1C)NC(=O)c1ccc(cc1)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C22H24N4O2/c1-16-19(15-27)4-2-5-21(16)24-22(28)18-8-6-17(7-9-18)12-25-13-20(14-25)26-11-3-10-23-26/h2-11,20,27H,12-15H2,1H3,(H,24,28)
• InChIKey: QSPPSWWDMLMSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(hydroxymethyl)-2-methylphenyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-[3-(hydroxymethyl)-2-methylphenyl]-4-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}benzamide
• Synonyms: N-[3-(hydroxymethyl)-2-methylphenyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7049848
• LogD (pH = 7.4): 2.8013484
• Log P: 2.8704221
• Molar Refractivity: 122.6849 cm^3
• Polarizability: 41.63734 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -3.1
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6