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

• ChemBase ID: 559218
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: n1(ncc(c1)CNC(=O)Cc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C(Cc1cccnc1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O/c23-18(9-16-7-4-8-19-10-16)20-11-17-12-21-22(14-17)13-15-5-2-1-3-6-15/h1-8,10,12,14H,9,11,13H2,(H,20,23)
• InChIKey: IVBGOHFDUOYDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6057512
• LogD (pH = 7.4): 1.6857135
• Log P: 1.6868614
• Molar Refractivity: 100.0562 cm^3
• Polarizability: 33.912506 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.43
• LOG S: -0.5
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6