N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 706099
• Molecular Formular: C14H16N8O
• Molecular Mass: 312.32984
• Monoisotopic Mass: 312.14470717
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C14H16N8O/c1-3-10-4-5-11(15-6-10)8-21(2)14(23)12-7-16-18-13(12)22-9-17-19-20-22/h4-7,9H,3,8H2,1-2H3,(H,16,18)
• InChIKey: RXHXPEPSOCJRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• Synonyms: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.982866
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7047171
• LogD (pH = 7.4): 0.7529124
• Log P: 0.75356674
• Molar Refractivity: 87.4413 cm^3
• Polarizability: 30.698683 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.9
• LOG S: -0.72
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5