3-cyclopentyl-1-[(4-methylphenyl)methyl]-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase ID: 677872
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1c(nn(c1CCCn1ncnc1)Cc1ccc(cc1)C)C1CCCC1
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(nc1CCCn1cncn1)C1CCCC1
• InChI: InChI=1S/C20H26N6/c1-16-8-10-17(11-9-16)13-26-19(7-4-12-25-15-21-14-22-25)23-20(24-26)18-5-2-3-6-18/h8-11,14-15,18H,2-7,12-13H2,1H3
• InChIKey: OYPKWVAGTQHZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-1-[(4-methylphenyl)methyl]-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopentyl-1-[(4-methylphenyl)methyl]-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
• Synonyms: 3-cyclopentyl-1-(4-methylbenzyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9099724
• LogD (pH = 7.4): 3.910621
• Log P: 3.9106293
• Molar Refractivity: 126.4864 cm^3
• Polarizability: 38.65511 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -4.16
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 7