3-cyclopentyl-5-(1,2-oxazol-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 697282
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n1c(n(nc1C1CCCC1)CCc1ccccc1)c1nocc1
• Canonical SMILES: c1ccc(cc1)CCn1nc(nc1c1ccon1)C1CCCC1
• InChI: InChI=1S/C18H20N4O/c1-2-6-14(7-3-1)10-12-22-18(16-11-13-23-21-16)19-17(20-22)15-8-4-5-9-15/h1-3,6-7,11,13,15H,4-5,8-10,12H2
• InChIKey: KXRWYDDMEIPRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-5-(1,2-oxazol-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopentyl-5-(1,2-oxazol-3-yl)-1-(2-phenylethyl)-1,2,4-triazole
• Synonyms: 3-cyclopentyl-5-isoxazol-3-yl-1-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6426325
• LogD (pH = 7.4): 4.6426353
• Log P: 4.6426353
• Molar Refractivity: 110.9003 cm^3
• Polarizability: 34.042553 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.38
• LOG S: -4.34
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5