3-(furan-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide

• ChemBase ID: 828165
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: n1c(n[nH]c1C)CNC(=O)CC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccco1)c1ccccc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H18N4O2/c1-12-19-16(21-20-12)11-18-17(22)10-14(15-8-5-9-23-15)13-6-3-2-4-7-13/h2-9,14H,10-11H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: REBNNCLPLJHVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(furan-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
• Synonyms: 3-(2-furyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.04519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9990296
• LogD (pH = 7.4): 1.9900379
• Log P: 1.999487
• Molar Refractivity: 87.2225 cm^3
• Polarizability: 32.648277 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.5
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6