5-amino-4-phenyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 838813
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1n[nH]c(c1c1ccccc1)N)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C20H18N6O/c21-19-17(14-7-2-1-3-8-14)18(24-25-19)20(27)22-13-15-9-4-5-10-16(15)26-12-6-11-23-26/h1-12H,13H2,(H,22,27)(H3,21,24,25)
• InChIKey: YIUABKPYWROMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-phenyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-4-phenyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-4-phenyl-N-[2-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.36403
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4553745
• LogD (pH = 7.4): 2.4554312
• Log P: 2.4554784
• Molar Refractivity: 105.4127 cm^3
• Polarizability: 40.589222 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.75
• LOG S: -3.31
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5