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

• ChemBase ID: 688052
• Molecular Formular: C20H21ClN4O
• Molecular Mass: 368.85994
• Monoisotopic Mass: 368.14038899
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N(Cc1ccc(Cl)cc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1ccccc1c1nc[nH]n1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN4O/c1-2-3-12-25(13-15-8-10-16(21)11-9-15)20(26)18-7-5-4-6-17(18)19-22-14-23-24-19/h4-11,14H,2-3,12-13H2,1H3,(H,22,23,24)
• InChIKey: IUDYPBMSEGSKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.822976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.764912
• LogD (pH = 7.4): 4.7493596
• Log P: 4.7651534
• Molar Refractivity: 116.4934 cm^3
• Polarizability: 40.023495 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -4.74
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7