3-(4-cyclopentylpiperazin-1-yl)-5-(2-methylphenyl)-1,2,4-triazine

• ChemBase ID: 828071
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H25N5/c1-15-6-2-5-9-17(15)18-14-20-22-19(21-18)24-12-10-23(11-13-24)16-7-3-4-8-16/h2,5-6,9,14,16H,3-4,7-8,10-13H2,1H3
• InChIKey: BRSQXRJGNFQIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyclopentylpiperazin-1-yl)-5-(2-methylphenyl)-1,2,4-triazine
• IUPAC Traditional name: 3-(4-cyclopentylpiperazin-1-yl)-5-(2-methylphenyl)-1,2,4-triazine
• Synonyms: 3-(4-cyclopentyl-1-piperazinyl)-5-(2-methylphenyl)-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.86758924
• LogD (pH = 7.4): 2.6380157
• Log P: 3.605114
• Molar Refractivity: 99.2289 cm^3
• Polarizability: 38.1871 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.35
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3