4-{1-[(3-methylphenyl)methyl]-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase ID: 508601
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(nn(c1COCC1OCCC1)Cc1cc(ccc1)C)c1ccncc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1COCC1CCCO1)c1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-16-4-2-5-17(12-16)13-25-20(15-26-14-19-6-3-11-27-19)23-21(24-25)18-7-9-22-10-8-18/h2,4-5,7-10,12,19H,3,6,11,13-15H2,1H3
• InChIKey: WBTHNHYZKTULPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(3-methylphenyl)methyl]-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC Traditional name: 4-{1-[(3-methylphenyl)methyl]-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazol-3-yl}pyridine
• Synonyms: 4-{1-(3-methylbenzyl)-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3144073
• LogD (pH = 7.4): 3.3155138
• Log P: 3.315528
• Molar Refractivity: 126.1923 cm^3
• Polarizability: 40.45313 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.88
• LOG S: -4.32
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 7