3-{2-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl}-1H-1,2,4-triazole

• ChemBase ID: 533558
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C(c2occc2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)N1CCCC1c1ccco1
• InChI: InChI=1S/C17H16N4O2/c22-17(21-9-3-7-14(21)15-8-4-10-23-15)13-6-2-1-5-12(13)16-18-11-19-20-16/h1-2,4-6,8,10-11,14H,3,7,9H2,(H,18,19,20)
• InChIKey: AZAVLBRRAQZNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{2-[2-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• Synonyms: 3-(2-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}phenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.821997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.428871
• LogD (pH = 7.4): 2.4132843
• Log P: 2.429113
• Molar Refractivity: 97.4171 cm^3
• Polarizability: 32.463757 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -1.91
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3