1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[4-(furan-2-yl)butan-2-yl]urea

• ChemBase ID: 657460
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NC(CCc2occc2)C)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NC(CCc1ccco1)C
• InChI: InChI=1S/C19H23N5O2/c1-3-17-22-18(24-23-17)14-6-4-7-15(12-14)21-19(25)20-13(2)9-10-16-8-5-11-26-16/h4-8,11-13H,3,9-10H2,1-2H3,(H2,20,21,25)(H,22,23,24)
• InChIKey: DDMOPTGRDQBLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[4-(furan-2-yl)butan-2-yl]urea
• IUPAC Traditional name: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[4-(furan-2-yl)butan-2-yl]urea
• Synonyms: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-[3-(2-furyl)-1-methylpropyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.398019
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6480427
• LogD (pH = 7.4): 2.648755
• Log P: 2.649153
• Molar Refractivity: 112.7669 cm^3
• Polarizability: 38.133453 Å^3
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.52
• LOG S: -3.93
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 7