N-(1-benzyl-1H-pyrazol-3-yl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 432954
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: n1c(ccn1Cc1ccccc1)NC(=O)Cn1nccc1
• Canonical SMILES: O=C(Cn1cccn1)Nc1ccn(n1)Cc1ccccc1
• InChI: InChI=1S/C15H15N5O/c21-15(12-19-9-4-8-16-19)17-14-7-10-20(18-14)11-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,17,18,21)
• InChIKey: ABRQMBKGADFSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0600572
• LogD (pH = 7.4): 2.0601296
• Log P: 2.0601819
• Molar Refractivity: 103.1528 cm^3
• Polarizability: 29.777605 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -2.54
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5