4-pentanamido-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase ID: 390932
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(ncn[nH]1)C(NC(=O)c1ccc(NC(=O)CCCC)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NC(c1[nH]ncn1)C
• InChI: InChI=1S/C16H21N5O2/c1-3-4-5-14(22)20-13-8-6-12(7-9-13)16(23)19-11(2)15-17-10-18-21-15/h6-11H,3-5H2,1-2H3,(H,19,23)(H,20,22)(H,17,18,21)
• InChIKey: UDHBQOPMRMOTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentanamido-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 4-pentanamido-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 4-(pentanoylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223394
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8581545
• LogD (pH = 7.4): 1.7998399
• Log P: 1.8590139
• Molar Refractivity: 90.02 cm^3
• Polarizability: 32.79046 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.61
• LOG S: -2.88
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7