4-[3-cyclopropyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase ID: 686277
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1(nc(nc1CCOc1ccccc1)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CCOc1ccccc1)C1CC1
• InChI: InChI=1S/C19H20N4O/c1-14-13-20-11-9-17(14)23-18(21-19(22-23)15-7-8-15)10-12-24-16-5-3-2-4-6-16/h2-6,9,11,13,15H,7-8,10,12H2,1H3
• InChIKey: ULRANOUZDBAMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-cyclopropyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC Traditional name: 4-[3-cyclopropyl-5-(2-phenoxyethyl)-1,2,4-triazol-1-yl]-3-methylpyridine
• Synonyms: 4-[3-cyclopropyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7095196
• LogD (pH = 7.4): 3.230915
• Log P: 3.704892
• Molar Refractivity: 93.6039 cm^3
• Polarizability: 35.981163 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.31
• LOG S: -4.36
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 6