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

• ChemBase ID: 558817
• Molecular Formular: C24H23FN6O2
• Molecular Mass: 446.4768232
• Monoisotopic Mass: 446.18665223
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(F)ccc1)c1ccc(C(=O)NCCCn2nccc2)cc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)Nc1cnn(c1)c1ccc(cc1)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C24H23FN6O2/c25-20-5-1-4-18(14-20)15-23(32)29-21-16-28-31(17-21)22-8-6-19(7-9-22)24(33)26-10-2-12-30-13-3-11-27-30/h1,3-9,11,13-14,16-17H,2,10,12,15H2,(H,26,33)(H,29,32)
• InChIKey: GNCKUGWGFHTTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6649685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.637528
• LogD (pH = 7.4): 2.6376493
• Log P: 2.6376734
• Molar Refractivity: 136.0539 cm^3
• Polarizability: 46.3084 Å^3
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.89
• LOG S: -7.42
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 9