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

• ChemBase ID: 744831
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(c(c(cn1)C(NC(=O)CNC(=O)N)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)CNC(=O)N
• InChI: InChI=1S/C19H21N5O2/c1-12(23-18(25)11-21-19(20)26)16-10-22-24(13(16)2)17-9-5-7-14-6-3-4-8-15(14)17/h3-10,12H,11H2,1-2H3,(H,23,25)(H3,20,21,26)
• InChIKey: HGHHLQCUUJTDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.084939
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1703707
• LogD (pH = 7.4): 1.1704625
• Log P: 1.1704637
• Molar Refractivity: 99.8358 cm^3
• Polarizability: 39.430145 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: 1.47
• LOG S: -3.02
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 5