N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 518360
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: n1(nnnc1)CC(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)Cn1cnnn1
• InChI: InChI=1S/C14H15N7O/c1-19(14(22)10-20-11-15-17-18-20)9-12-5-2-3-6-13(12)21-8-4-7-16-21/h2-8,11H,9-10H2,1H3
• InChIKey: RBZYWKPLUUSTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}-2-(1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]-2-(1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2813393
• LogD (pH = 7.4): 0.28139544
• Log P: 0.28139615
• Molar Refractivity: 94.2091 cm^3
• Polarizability: 30.653008 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.36
• LOG S: -1.68
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5