N-[4-({[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase ID: 767718
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(ncn[nH]1)C(NC(=O)Cc1ccc(NC(=O)CCC)cc1)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C16H21N5O2/c1-3-4-14(22)20-13-7-5-12(6-8-13)9-15(23)19-11(2)16-17-10-18-21-16/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,23)(H,20,22)(H,17,18,21)
• InChIKey: VZRLIWQYNVHOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC Traditional name: N-[4-({[1-(2H-1,2,4-triazol-3-yl)ethyl]carbamoyl}methyl)phenyl]butanamide
• Synonyms: N-[4-(2-oxo-2-{[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}ethyl)phenyl]butanamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.22363
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3937517
• LogD (pH = 7.4): 1.3354666
• Log P: 1.3946106
• Molar Refractivity: 89.4704 cm^3
• Polarizability: 33.001095 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.68
• LOG S: -2.08
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7