1-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}urea

• ChemBase ID: 629546
• Molecular Formular: C16H19FN8O2
• Molecular Mass: 374.3728632
• Monoisotopic Mass: 374.16150011
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)Nc1cc(n2cnnc2)ccc1F
• Canonical SMILES: COCCCn1cnnc1CNC(=O)Nc1cc(ccc1F)n1cnnc1
• InChI: InChI=1S/C16H19FN8O2/c1-27-6-2-5-24-11-21-23-15(24)8-18-16(26)22-14-7-12(3-4-13(14)17)25-9-19-20-10-25/h3-4,7,9-11H,2,5-6,8H2,1H3,(H2,18,22,26)
• InChIKey: ISJRNQLNUKAJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-3-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}urea
• Synonyms: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.405511
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9983748
• LogD (pH = 7.4): -0.9981643
• Log P: -0.9981203
• Molar Refractivity: 110.7916 cm^3
• Polarizability: 35.844257 Å^3
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.28
• LOG S: -3.0
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 8