2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}quinoxaline

• ChemBase ID: 368960
• Molecular Formular: C20H22N8
• Molecular Mass: 374.44228
• Monoisotopic Mass: 374.19674274
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc3c(nc2)cccc3)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1cnc2c(n1)cccc2)Cn1cncc1
• InChI: InChI=1S/C20H22N8/c1-26-19(13-27-10-8-21-14-27)24-25-20(26)15-5-4-9-28(12-15)18-11-22-16-6-2-3-7-17(16)23-18/h2-3,6-8,10-11,14-15H,4-5,9,12-13H2,1H3
• InChIKey: XNIHXAYWKNTKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}quinoxaline
• IUPAC Traditional name: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}quinoxaline
• Synonyms: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0708865
• LogD (pH = 7.4): 1.5371257
• Log P: 1.5978541
• Molar Refractivity: 108.1342 cm^3
• Polarizability: 41.047306 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.35
• LOG S: -3.54
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 4