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

• ChemBase ID: 356032
• Molecular Formular: C26H25N5O2
• Molecular Mass: 439.509
• Monoisotopic Mass: 439.20082507
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)NCCc1cccnc1)Cc1cccc(c1)C
• InChI: InChI=1S/C26H25N5O2/c1-19-5-2-6-21(13-19)14-25(32)30-23-17-29-31(18-23)24-9-3-8-22(15-24)26(33)28-12-10-20-7-4-11-27-16-20/h2-9,11,13,15-18H,10,12,14H2,1H3,(H,28,33)(H,30,32)
• InChIKey: PUMKNHAXUJBHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4234135
• LogD (pH = 7.4): 3.5129862
• Log P: 3.5143142
• Molar Refractivity: 130.2316 cm^3
• Polarizability: 48.856255 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.23
• LOG S: -7.51
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8