N-(5-oxo-1-propylpyrrolidin-3-yl)-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 835173
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: C1(=O)N(CC(C1)NC(=O)c1ccc(n2cnnc2)cc1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C16H19N5O2/c1-2-7-20-9-13(8-15(20)22)19-16(23)12-3-5-14(6-4-12)21-10-17-18-11-21/h3-6,10-11,13H,2,7-9H2,1H3,(H,19,23)
• InChIKey: BZAXPLNRGOIZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-oxo-1-propylpyrrolidin-3-yl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-(5-oxo-1-propylpyrrolidin-3-yl)-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(5-oxo-1-propylpyrrolidin-3-yl)-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.026883055
• LogD (pH = 7.4): -0.02674867
• Log P: -0.026746955
• Molar Refractivity: 97.5711 cm^3
• Polarizability: 32.752182 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.01
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5