5-[1-(2-hydroxybutyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase ID: 452418
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1c(n(nc1c1ccncc1)CC(O)CC)c1c[nH]c(=O)cc1
• Canonical SMILES: CCC(Cn1nc(nc1c1ccc(=O)[nH]c1)c1ccncc1)O
• InChI: InChI=1S/C16H17N5O2/c1-2-13(22)10-21-16(12-3-4-14(23)18-9-12)19-15(20-21)11-5-7-17-8-6-11/h3-9,13,22H,2,10H2,1H3,(H,18,23)
• InChIKey: TWZNBGSEXRUERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-hydroxybutyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[2-(2-hydroxybutyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• Synonyms: 5-[1-(2-hydroxybutyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.141103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3167112
• LogD (pH = 7.4): 1.3177623
• Log P: 1.3178486
• Molar Refractivity: 108.4663 cm^3
• Polarizability: 32.824017 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -3.07
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5