N-(1-benzyl-1H-pyrazol-3-yl)-2-[4-(4-cyanophenyl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 836586
• Molecular Formular: C22H18N6O
• Molecular Mass: 382.41792
• Monoisotopic Mass: 382.15420923
• SMILES: n1(ncc(c1)c1ccc(C#N)cc1)CC(=O)Nc1nn(cc1)Cc1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)c1cnn(c1)CC(=O)Nc1ccn(n1)Cc1ccccc1
• InChI: InChI=1S/C22H18N6O/c23-12-17-6-8-19(9-7-17)20-13-24-28(15-20)16-22(29)25-21-10-11-27(26-21)14-18-4-2-1-3-5-18/h1-11,13,15H,14,16H2,(H,25,26,29)
• InChIKey: DUEVHNCLLKCHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzyl-1H-pyrazol-3-yl)-2-[4-(4-cyanophenyl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(1-benzylpyrazol-3-yl)-2-[4-(4-cyanophenyl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-benzyl-1H-pyrazol-3-yl)-2-[4-(4-cyanophenyl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5634449
• LogD (pH = 7.4): 3.563452
• Log P: 3.5635033
• Molar Refractivity: 134.0106 cm^3
• Polarizability: 42.55932 Å^3
• Polar Surface Area: 88.53 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: 2.93
• LOG S: -4.75
• Polar Surface Area: 88.53 Å^2
• Rotatable Bonds: 6