2-[4-(3-phenylphenyl)-1H-pyrazol-1-yl]propanamide

• ChemBase ID: 698262
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: n1(ncc(c1)c1cc(c2ccccc2)ccc1)C(C(=O)N)C
• Canonical SMILES: NC(=O)C(n1ncc(c1)c1cccc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H17N3O/c1-13(18(19)22)21-12-17(11-20-21)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-13H,1H3,(H2,19,22)
• InChIKey: JWLRIAUCLPGKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-phenylphenyl)-1H-pyrazol-1-yl]propanamide
• IUPAC Traditional name: 2-[4-(3-phenylphenyl)pyrazol-1-yl]propanamide
• Synonyms: 2-(4-biphenyl-3-yl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.022955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9353182
• LogD (pH = 7.4): 2.935361
• Log P: 2.9353616
• Molar Refractivity: 97.6345 cm^3
• Polarizability: 35.875237 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -4.06
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 4