N-(1-benzyl-1H-pyrazol-5-yl)-2-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 525255
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c1(n(ncc1)Cc1ccccc1)NC(=O)Cn1nc(cc1)c1ncccc1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccccc1)Cn1ccc(n1)c1ccccn1
• InChI: InChI=1S/C20H18N6O/c27-20(15-25-13-10-18(24-25)17-8-4-5-11-21-17)23-19-9-12-22-26(19)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,23,27)
• InChIKey: JSHUPBLHZLTHNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzyl-1H-pyrazol-5-yl)-2-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2-benzylpyrazol-3-yl)-2-[3-(pyridin-2-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-benzyl-1H-pyrazol-5-yl)-2-(3-pyridin-2-yl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.022557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7561681
• LogD (pH = 7.4): 2.7562666
• Log P: 2.7562687
• Molar Refractivity: 124.3279 cm^3
• Polarizability: 39.837498 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -3.96
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6