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

• ChemBase ID: 497823
• Molecular Formular: C24H24N6O2
• Molecular Mass: 428.48636
• Monoisotopic Mass: 428.19607404
• SMILES: n1(ncc(c1)NC(=O)C)c1ccc(C(=O)NC(CCn2cncc2)c2ccccc2)cc1
• Canonical SMILES: CC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C24H24N6O2/c1-18(31)27-21-15-26-30(16-21)22-9-7-20(8-10-22)24(32)28-23(19-5-3-2-4-6-19)11-13-29-14-12-25-17-29/h2-10,12,14-17,23H,11,13H2,1H3,(H,27,31)(H,28,32)
• InChIKey: UDTGFLIQLWMSAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.885986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5893914
• LogD (pH = 7.4): 2.053561
• Log P: 2.122218
• Molar Refractivity: 124.3465 cm^3
• Polarizability: 46.641666 Å^3
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.54
• LOG S: -6.49
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 8