N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 693126
• Molecular Formular: C14H14N6O
• Molecular Mass: 282.30056
• Monoisotopic Mass: 282.1229091
• SMILES: c1(C(=O)NCc2c(Cn3nccc3)cccc2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C14H14N6O/c21-14(13-9-16-19-18-13)15-8-11-4-1-2-5-12(11)10-20-7-3-6-17-20/h1-7,9H,8,10H2,(H,15,21)(H,16,18,19)
• InChIKey: OHMWCWPRCHMAKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.15723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6834583
• LogD (pH = 7.4): -0.34466046
• Log P: 0.7676777
• Molar Refractivity: 90.0836 cm^3
• Polarizability: 28.722765 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -1.85
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5