N-[(3-methylphenyl)methyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 655994
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: n1[nH]cc(c1)CCCC(=O)NCc1cc(ccc1)C
• Canonical SMILES: O=C(NCc1cccc(c1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H19N3O/c1-12-4-2-5-13(8-12)9-16-15(19)7-3-6-14-10-17-18-11-14/h2,4-5,8,10-11H,3,6-7,9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: ZJQDBPPXFDNAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[(3-methylphenyl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-(3-methylbenzyl)-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.296169
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4587996
• LogD (pH = 7.4): 2.4589415
• Log P: 2.4589434
• Molar Refractivity: 76.6277 cm^3
• Polarizability: 28.90621 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.92
• LOG S: -2.72
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6