N-[3-(dimethylamino)-1-phenylpropyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 563807
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: C(=O)(NC(CCN(C)C)c1ccccc1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(CCC(c1ccccc1)NC(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C21H24N4O/c1-25(2)15-13-19(16-6-4-3-5-7-16)23-21(26)18-10-8-17(9-11-18)20-12-14-22-24-20/h3-12,14,19H,13,15H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: IFHZLJVDNYDMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)-1-phenylpropyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[3-(dimethylamino)-1-phenylpropyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[3-(dimethylamino)-1-phenylpropyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.420466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.006772053
• LogD (pH = 7.4): 1.55935
• Log P: 3.2476664
• Molar Refractivity: 105.652 cm^3
• Polarizability: 41.29013 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: 2.89
• LOG S: -4.21
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7