4-({1-ethyl-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

• ChemBase ID: 834171
• Molecular Formular: C19H25N7
• Molecular Mass: 351.4487
• Monoisotopic Mass: 351.21714384
• SMILES: c1(nc(nn1CC)CC1CCN(CC1)C)c1c(n2ncnc2)cccc1
• Canonical SMILES: CCn1nc(nc1c1ccccc1n1cncn1)CC1CCN(CC1)C
• InChI: InChI=1S/C19H25N7/c1-3-25-19(16-6-4-5-7-17(16)26-14-20-13-21-26)22-18(23-25)12-15-8-10-24(2)11-9-15/h4-7,13-15H,3,8-12H2,1-2H3
• InChIKey: BDFNDFHEQQIAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-ethyl-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• IUPAC Traditional name: 4-({1-ethyl-5-[2-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• Synonyms: 4-({1-ethyl-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7754144
• LogD (pH = 7.4): 0.9110753
• Log P: 2.4403958
• Molar Refractivity: 126.4473 cm^3
• Polarizability: 39.937798 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -2.75
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5