2-(1-methyl-1H-pyrrol-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 370391
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: n1(ncnc1)c1c(CNC(=O)Cc2cn(cc2)C)cccc1
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C16H17N5O/c1-20-7-6-13(10-20)8-16(22)18-9-14-4-2-3-5-15(14)21-12-17-11-19-21/h2-7,10-12H,8-9H2,1H3,(H,18,22)
• InChIKey: GHKPGIHHQWAEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(1-methylpyrrol-3-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(1-methyl-1H-pyrrol-3-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.301403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4549625
• LogD (pH = 7.4): 1.4550585
• Log P: 1.4550598
• Molar Refractivity: 85.8884 cm^3
• Polarizability: 32.309845 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -3.45
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5