N-benzyl-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase ID: 452507
• Molecular Formular: C26H24N4O2
• Molecular Mass: 424.49436
• Monoisotopic Mass: 424.18992603
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCc2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)NCc1ccccc1)Cc1cccc(c1)C
• InChI: InChI=1S/C26H24N4O2/c1-19-7-5-10-21(13-19)14-25(31)29-23-17-28-30(18-23)24-12-6-11-22(15-24)26(32)27-16-20-8-3-2-4-9-20/h2-13,15,17-18H,14,16H2,1H3,(H,27,32)(H,29,31)
• InChIKey: CTKOBWZSNHWRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC Traditional name: N-benzyl-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• Synonyms: N-benzyl-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4433165
• LogD (pH = 7.4): 4.4433026
• Log P: 4.4433255
• Molar Refractivity: 127.6335 cm^3
• Polarizability: 47.921925 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.6
• LOG S: -7.73
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7