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

• ChemBase ID: 584976
• Molecular Formular: C27H25FN4O2
• Molecular Mass: 456.5114032
• Monoisotopic Mass: 456.19615428
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCCc2cc(F)ccc2)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)NCCc1cccc(c1)F)Cc1cccc(c1)C
• InChI: InChI=1S/C27H25FN4O2/c1-19-5-2-7-21(13-19)15-26(33)31-24-17-30-32(18-24)25-10-4-8-22(16-25)27(34)29-12-11-20-6-3-9-23(28)14-20/h2-10,13-14,16-18H,11-12,15H2,1H3,(H,29,34)(H,31,33)
• InChIKey: ORYIOFUMOPNVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.874679
• LogD (pH = 7.4): 4.874666
• Log P: 4.8746886
• Molar Refractivity: 132.6049 cm^3
• Polarizability: 49.400776 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.87
• LOG S: -8.54
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8