3-{1-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}propanamide

• ChemBase ID: 703612
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c1(nc(n(n1)CCCC)CCC(=O)N)C(c1ccccc1)O
• Canonical SMILES: CCCCn1nc(nc1CCC(=O)N)C(c1ccccc1)O
• InChI: InChI=1S/C16H22N4O2/c1-2-3-11-20-14(10-9-13(17)21)18-16(19-20)15(22)12-7-5-4-6-8-12/h4-8,15,22H,2-3,9-11H2,1H3,(H2,17,21)
• InChIKey: GGRASBYCPRFOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}propanamide
• IUPAC Traditional name: 3-{2-butyl-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl}propanamide
• Synonyms: 3-{1-butyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.380028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7578114
• LogD (pH = 7.4): 1.7578142
• Log P: 1.7578188
• Molar Refractivity: 95.8498 cm^3
• Polarizability: 32.326557 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.47
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 8