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

• ChemBase ID: 770308
• Molecular Formular: C15H19FN6O2
• Molecular Mass: 334.3487632
• Monoisotopic Mass: 334.1553521
• SMILES: n1(c2cc(NC(=O)NCCN3CCOCC3)c(cc2)F)cnnc1
• Canonical SMILES: O=C(Nc1cc(ccc1F)n1cnnc1)NCCN1CCOCC1
• InChI: InChI=1S/C15H19FN6O2/c16-13-2-1-12(22-10-18-19-11-22)9-14(13)20-15(23)17-3-4-21-5-7-24-8-6-21/h1-2,9-11H,3-8H2,(H2,17,20,23)
• InChIKey: ZJDZUODNYLLSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-1-[2-(morpholin-4-yl)ethyl]urea
• IUPAC Traditional name: 3-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-1-[2-(morpholin-4-yl)ethyl]urea
• Synonyms: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-(2-morpholin-4-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.43133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.86723703
• LogD (pH = 7.4): -0.17565958
• Log P: -0.15335445
• Molar Refractivity: 99.969 cm^3
• Polarizability: 32.977448 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.06
• LOG S: -2.9
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5