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

• ChemBase ID: 488240
• Molecular Formular: C25H23N5O2
• Molecular Mass: 425.48242
• Monoisotopic Mass: 425.185175
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)NCc1cccnc1)Cc1cccc(c1)C
• InChI: InChI=1S/C25H23N5O2/c1-18-5-2-6-19(11-18)12-24(31)29-22-16-28-30(17-22)23-9-3-8-21(13-23)25(32)27-15-20-7-4-10-26-14-20/h2-11,13-14,16-17H,12,15H2,1H3,(H,27,32)(H,29,31)
• InChIKey: UZACVIAUHCYOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664909
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1531155
• LogD (pH = 7.4): 3.2246168
• Log P: 3.225653
• Molar Refractivity: 125.4766 cm^3
• Polarizability: 47.011127 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -7.07
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7