3-(carbamoylmethoxy)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)benzamide

• ChemBase ID: 481561
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N(C(=O)c1cc(OCC(=O)N)ccc1)(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1cccc(c1)OCC(=O)N)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-13(2)9-22(11-14-8-20-21(3)10-14)18(24)15-5-4-6-16(7-15)25-12-17(19)23/h4-8,10,13H,9,11-12H2,1-3H3,(H2,19,23)
• InChIKey: NLKUKPJBQWLPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylmethoxy)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 3-(carbamoylmethoxy)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• Synonyms: 3-(2-amino-2-oxoethoxy)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1811635
• LogD (pH = 7.4): 1.1812431
• Log P: 1.181244
• Molar Refractivity: 106.56 cm^3
• Polarizability: 36.11753 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.63
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 8