4-[3-(furan-2-yl)-3-phenylpropyl]-4H-1,2,4-triazole

• ChemBase ID: 516800
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: n1(cnnc1)CCC(c1occc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1ccco1)CCn1cnnc1
• InChI: InChI=1S/C15H15N3O/c1-2-5-13(6-3-1)14(15-7-4-10-19-15)8-9-18-11-16-17-12-18/h1-7,10-12,14H,8-9H2
• InChIKey: HRBVHXIEJVBQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-3-phenylpropyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[3-(furan-2-yl)-3-phenylpropyl]-1,2,4-triazole
• Synonyms: 4-[3-(2-furyl)-3-phenylpropyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9785417
• LogD (pH = 7.4): 1.9788157
• Log P: 1.9788191
• Molar Refractivity: 75.2058 cm^3
• Polarizability: 27.677654 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.86
• LOG S: -2.64
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 5