3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoropyridin-3-yl)-3-methylurea

• ChemBase ID: 582351
• Molecular Formular: C13H16FN5O
• Molecular Mass: 277.2974432
• Monoisotopic Mass: 277.13388838
• SMILES: C(=O)(N(Cc1cn(nc1)CC)C)Nc1cc(F)cnc1
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)Nc1cncc(c1)F)C
• InChI: InChI=1S/C13H16FN5O/c1-3-19-9-10(5-16-19)8-18(2)13(20)17-12-4-11(14)6-15-7-12/h4-7,9H,3,8H2,1-2H3,(H,17,20)
• InChIKey: ZGVQNESLTWITNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoropyridin-3-yl)-3-methylurea
• IUPAC Traditional name: 3-[(1-ethylpyrazol-4-yl)methyl]-1-(5-fluoropyridin-3-yl)-3-methylurea
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N'-(5-fluoropyridin-3-yl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.780977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7587675
• LogD (pH = 7.4): 0.7589142
• Log P: 0.7589334
• Molar Refractivity: 85.7152 cm^3
• Polarizability: 27.023523 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.63
• LOG S: -1.76
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4