2-(carbamoylamino)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase ID: 866180
• Molecular Formular: C15H18FN5O2
• Molecular Mass: 319.3341232
• Monoisotopic Mass: 319.14445306
• SMILES: n1(c(c(cn1)C(NC(=O)CNC(=O)N)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CNC(=O)N
• InChI: InChI=1S/C15H18FN5O2/c1-9(20-14(22)8-18-15(17)23)13-7-19-21(10(13)2)12-5-3-4-11(16)6-12/h3-7,9H,8H2,1-2H3,(H,20,22)(H3,17,18,23)
• InChIKey: NDTVPMDOUBMWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(carbamoylamino)-N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}acetamide
• Synonyms: 2-[(aminocarbonyl)amino]-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.239232
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3235949
• LogD (pH = 7.4): 0.32368714
• Log P: 0.32368886
• Molar Refractivity: 83.602 cm^3
• Polarizability: 31.645304 Å^3
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.29
• LOG S: -3.09
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 5