5-(naphthalen-1-yl)-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-1,2,4-triazine

• ChemBase ID: 573374
• Molecular Formular: C20H18N8O
• Molecular Mass: 386.40992
• Monoisotopic Mass: 386.16035724
• SMILES: c1(C(=O)N2CCN(c3nc(c4c5c(ccc4)cccc5)cnn3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)c1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H18N8O/c29-19(18-21-13-23-25-18)27-8-10-28(11-9-27)20-24-17(12-22-26-20)16-7-3-5-14-4-1-2-6-15(14)16/h1-7,12-13H,8-11H2,(H,21,23,25)
• InChIKey: ISMKMCWQQAANQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-1-yl)-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(naphthalen-1-yl)-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-1,2,4-triazine
• Synonyms: 5-(1-naphthyl)-3-[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.226199
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9404256
• LogD (pH = 7.4): 1.8820902
• Log P: 1.9412929
• Molar Refractivity: 111.6888 cm^3
• Polarizability: 42.257797 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.73
• LOG S: -3.61
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 3