1-(furan-3-ylmethyl)-4-(2-phenylpropyl)-1H-1,2,3-triazole

• ChemBase ID: 746569
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: n1nc(cn1Cc1cocc1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1nnn(c1)Cc1cocc1
• InChI: InChI=1S/C16H17N3O/c1-13(15-5-3-2-4-6-15)9-16-11-19(18-17-16)10-14-7-8-20-12-14/h2-8,11-13H,9-10H2,1H3
• InChIKey: RCXQXWCIBPYJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-4-(2-phenylpropyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-4-(2-phenylpropyl)-1,2,3-triazole
• Synonyms: 1-(3-furylmethyl)-4-(2-phenylpropyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.582242
• LogD (pH = 7.4): 3.5822463
• Log P: 3.5822463
• Molar Refractivity: 88.9074 cm^3
• Polarizability: 29.43876 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: 3.38
• LOG S: -4.04
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 5