1-(azepan-1-yl)-3-[1-(2-hydroxyethyl)-3-methyl-1H-1,2,4-triazol-5-yl]propan-1-one

• ChemBase ID: 337060
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: n1c(n(nc1C)CCO)CCC(=O)N1CCCCCC1
• Canonical SMILES: OCCn1nc(nc1CCC(=O)N1CCCCCC1)C
• InChI: InChI=1S/C14H24N4O2/c1-12-15-13(18(16-12)10-11-19)6-7-14(20)17-8-4-2-3-5-9-17/h19H,2-11H2,1H3
• InChIKey: NOODLWOYTYGARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[1-(2-hydroxyethyl)-3-methyl-1H-1,2,4-triazol-5-yl]propan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[2-(2-hydroxyethyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-one
• Synonyms: 2-[5-(3-azepan-1-yl-3-oxopropyl)-3-methyl-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.386865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39118266
• LogD (pH = 7.4): 0.39126238
• Log P: 0.3912634
• Molar Refractivity: 88.7448 cm^3
• Polarizability: 29.324944 Å^3
• Polar Surface Area: 71.25 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: 0.4
• LOG S: -1.59
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5