3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}urea

• ChemBase ID: 846342
• Molecular Formular: C18H19FN6O2
• Molecular Mass: 370.3808632
• Monoisotopic Mass: 370.1553521
• SMILES: n1c(noc1CCNC(=O)Nc1cn(nc1)Cc1cc(F)ccc1)C1CC1
• Canonical SMILES: O=C(Nc1cnn(c1)Cc1cccc(c1)F)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C18H19FN6O2/c19-14-3-1-2-12(8-14)10-25-11-15(9-21-25)22-18(26)20-7-6-16-23-17(24-27-16)13-4-5-13/h1-3,8-9,11,13H,4-7,10H2,(H2,20,22,26)
• InChIKey: YSRQGOMUHCLQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}urea
• IUPAC Traditional name: 3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-{1-[(3-fluorophenyl)methyl]pyrazol-4-yl}urea
• Synonyms: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-N'-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.410462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6145682
• LogD (pH = 7.4): 2.6145456
• Log P: 2.6145868
• Molar Refractivity: 109.5055 cm^3
• Polarizability: 35.550713 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -2.75
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 7