N-[2-(hydroxymethyl)phenyl]-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)benzamide

• ChemBase ID: 831343
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c12n(ccc2)CCN(C1C)Cc1ccc(C(=O)Nc2c(CO)cccc2)cc1
• Canonical SMILES: OCc1ccccc1NC(=O)c1ccc(cc1)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C23H25N3O2/c1-17-22-7-4-12-25(22)13-14-26(17)15-18-8-10-19(11-9-18)23(28)24-21-6-3-2-5-20(21)16-27/h2-12,17,27H,13-16H2,1H3,(H,24,28)
• InChIKey: FOKGOFBQOCCYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(hydroxymethyl)phenyl]-4-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)benzamide
• IUPAC Traditional name: N-[2-(hydroxymethyl)phenyl]-4-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)benzamide
• Synonyms: N-[2-(hydroxymethyl)phenyl]-4-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.766228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.773602
• LogD (pH = 7.4): 3.2366464
• Log P: 3.4322622
• Molar Refractivity: 113.5455 cm^3
• Polarizability: 42.61873 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -3.83
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 5