N-[4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]acetamide

• ChemBase ID: 350042
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1c(cc([nH]1)CCC)CN(Cc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C17H24N4O/c1-4-5-16-10-17(20-19-16)12-21(3)11-14-6-8-15(9-7-14)18-13(2)22/h6-10H,4-5,11-12H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: MEWDBKIPXPOKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]acetamide
• Synonyms: N-[4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9081675
• LogD (pH = 7.4): 2.2801278
• Log P: 2.4291344
• Molar Refractivity: 91.5162 cm^3
• Polarizability: 34.10131 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: 2.33
• LOG S: -3.38
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7