N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 403850
• Molecular Formular: C17H17N9O
• Molecular Mass: 363.37658
• Monoisotopic Mass: 363.15560621
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1cc(n2nnnc2)[nH]n1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1n[nH]c(c1)n1cnnn1)c1ccccc1
• InChI: InChI=1S/C17H17N9O/c1-3-13-11(2)16(26(22-13)12-7-5-4-6-8-12)19-17(27)14-9-15(21-20-14)25-10-18-23-24-25/h4-10H,3H2,1-2H3,(H,19,27)(H,20,21)
• InChIKey: SVFTXMRUWBIMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-5-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-5-(1H-tetrazol-1-yl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.909059
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4021397
• LogD (pH = 7.4): 2.4021838
• Log P: 2.4023173
• Molar Refractivity: 102.9697 cm^3
• Polarizability: 36.892597 Å^3
• Polar Surface Area: 119.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.65
• LOG S: -3.26
• Polar Surface Area: 119.2 Å^2
• Rotatable Bonds: 5