3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(naphthalen-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 732473
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1c([nH]nc1CCC(=O)N1CCN(c2cc3c(cc2)cccc3)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2c(c1)cccc2)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H22N6O/c20-19-21-17(22-23-19)7-8-18(26)25-11-9-24(10-12-25)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2,(H3,20,21,22,23)
• InChIKey: CDUGVEHPCZWVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(naphthalen-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(naphthalen-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 3-{3-[4-(2-naphthyl)-1-piperazinyl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454679
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3196015
• LogD (pH = 7.4): 2.31956
• Log P: 2.3556478
• Molar Refractivity: 103.2253 cm^3
• Polarizability: 38.987442 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.26
• LOG S: -2.83
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 4