N-butyl-N-(furan-2-ylmethyl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 374589
• Molecular Formular: C14H17N7O2
• Molecular Mass: 315.33048
• Monoisotopic Mass: 315.14437282
• SMILES: c1(c(C(=O)N(Cc2occc2)CCCC)cn[nH]1)n1nnnc1
• Canonical SMILES: CCCCN(C(=O)c1cn[nH]c1n1cnnn1)Cc1ccco1
• InChI: InChI=1S/C14H17N7O2/c1-2-3-6-20(9-11-5-4-7-23-11)14(22)12-8-15-17-13(12)21-10-16-18-19-21/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,15,17)
• InChIKey: XVFNGFWCLPBUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-(furan-2-ylmethyl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-butyl-N-(furan-2-ylmethyl)-3-(1,2,3,4-tetrazol-1-yl)-2H-pyrazole-4-carboxamide
• Synonyms: N-butyl-N-(2-furylmethyl)-5-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.441805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8106849
• LogD (pH = 7.4): 0.8103707
• Log P: 0.8107564
• Molar Refractivity: 85.6825 cm^3
• Polarizability: 30.41215 Å^3
• Polar Surface Area: 105.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -2.99
• Polar Surface Area: 105.73 Å^2
• Rotatable Bonds: 7