2-[5-(oxolan-3-ylmethyl)-1-propyl-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 752048
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: n1c(n(nc1CC(=O)N)CCC)CC1COCC1
• Canonical SMILES: CCCn1nc(nc1CC1COCC1)CC(=O)N
• InChI: InChI=1S/C12H20N4O2/c1-2-4-16-12(6-9-3-5-18-8-9)14-11(15-16)7-10(13)17/h9H,2-8H2,1H3,(H2,13,17)
• InChIKey: SJQHOTNEOLLGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(oxolan-3-ylmethyl)-1-propyl-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[5-(oxolan-3-ylmethyl)-1-propyl-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-propyl-5-(tetrahydrofuran-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.858489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42499095
• LogD (pH = 7.4): 0.42518675
• Log P: 0.42518926
• Molar Refractivity: 79.2873 cm^3
• Polarizability: 25.730255 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.61
• LOG S: -1.83
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6