N-(4-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetamido}phenyl)pentanamide

• ChemBase ID: 846515
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1c(n[nH]c1CC(=O)Nc1ccc(NC(=O)CCCC)cc1)c1cnccc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C20H22N6O2/c1-2-3-6-18(27)22-15-7-9-16(10-8-15)23-19(28)12-17-24-20(26-25-17)14-5-4-11-21-13-14/h4-5,7-11,13H,2-3,6,12H2,1H3,(H,22,27)(H,23,28)(H,24,25,26)
• InChIKey: DWVIAAOMNUULJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetamido}phenyl)pentanamide
• IUPAC Traditional name: N-(4-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetamido}phenyl)pentanamide
• Synonyms: N-(4-{[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)acetyl]amino}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5908422
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0991082
• LogD (pH = 7.4): 2.9010022
• Log P: 3.1093209
• Molar Refractivity: 119.9277 cm^3
• Polarizability: 40.51398 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.61
• LOG S: -3.34
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 8