N-[(4-cyanophenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 626366
• Molecular Formular: C17H13N5O
• Molecular Mass: 303.31802
• Monoisotopic Mass: 303.11201006
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCc2ccc(C#N)cc2)cccc1
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C17H13N5O/c18-9-12-5-7-13(8-6-12)10-19-17(23)15-4-2-1-3-14(15)16-20-11-21-22-16/h1-8,11H,10H2,(H,19,23)(H,20,21,22)
• InChIKey: KIOIBCSZMQHCSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyanophenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[(4-cyanophenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-(4-cyanobenzyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5555203
• LogD (pH = 7.4): 2.5401816
• Log P: 2.5557594
• Molar Refractivity: 98.6399 cm^3
• Polarizability: 32.625923 Å^3
• Polar Surface Area: 94.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -2.8
• Polar Surface Area: 94.46 Å^2
• Rotatable Bonds: 4