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

• ChemBase ID: 734680
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: n1(c(nnc1C1CCN(c2nc3c(nc2)cccc3)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1cnc2c(n1)cccc2)CN1CCCC1
• InChI: InChI=1S/C21H27N7/c1-26-20(15-27-10-4-5-11-27)24-25-21(26)16-8-12-28(13-9-16)19-14-22-17-6-2-3-7-18(17)23-19/h2-3,6-7,14,16H,4-5,8-13,15H2,1H3
• InChIKey: PSHSIAVTAMHFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.37014905
• LogD (pH = 7.4): 1.7888923
• Log P: 1.9594617
• Molar Refractivity: 111.9078 cm^3
• Polarizability: 42.88966 Å^3
• Polar Surface Area: 62.97 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: 1.29
• LOG S: -2.05
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4