N-[2-methyl-6-(propan-2-yl)phenyl]-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}acetamide

• ChemBase ID: 509038
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(NC(=O)CN(CCc2c[nH]nc2)C)c(C(C)C)cccc1C
• Canonical SMILES: CN(CC(=O)Nc1c(C)cccc1C(C)C)CCc1cn[nH]c1
• InChI: InChI=1S/C18H26N4O/c1-13(2)16-7-5-6-14(3)18(16)21-17(23)12-22(4)9-8-15-10-19-20-11-15/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,19,20)(H,21,23)
• InChIKey: ZXIVCRXRORBULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-6-(propan-2-yl)phenyl]-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(2-isopropyl-6-methylphenyl)-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}acetamide
• Synonyms: N-(2-isopropyl-6-methylphenyl)-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4900042
• LogD (pH = 7.4): 2.9712462
• Log P: 3.1782036
• Molar Refractivity: 96.637 cm^3
• Polarizability: 35.79684 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.54
• LOG S: -2.81
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7