4-{5-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase ID: 694964
• Molecular Formular: C18H18N8
• Molecular Mass: 346.38912
• Monoisotopic Mass: 346.16544262
• SMILES: c1(nc(nn1CCc1ccccc1)c1ccncc1)Cn1nnnc1C
• Canonical SMILES: Cc1nnnn1Cc1nc(nn1CCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C18H18N8/c1-14-21-23-24-26(14)13-17-20-18(16-7-10-19-11-8-16)22-25(17)12-9-15-5-3-2-4-6-15/h2-8,10-11H,9,12-13H2,1H3
• InChIKey: NLCWQMLPTLVVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC Traditional name: 4-{5-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl}pyridine
• Synonyms: 4-[5-[(5-methyl-1H-tetrazol-1-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.237477
• LogD (pH = 7.4): 2.2386386
• Log P: 2.2386534
• Molar Refractivity: 132.6142 cm^3
• Polarizability: 36.934025 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.82
• LOG S: -3.28
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6