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

• ChemBase ID: 438826
• Molecular Formular: C11H11N7O2
• Molecular Mass: 273.25074
• Monoisotopic Mass: 273.09742263
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C11H11N7O2/c1-6-2-3-9(20-6)7-4-8(14-13-7)11(19)12-5-10-15-17-18-16-10/h2-4H,5H2,1H3,(H,12,19)(H,13,14)(H,15,16,17,18)
• InChIKey: BGRQTFMFLJVDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N-(1H-tetrazol-5-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.113036
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5836109
• LogD (pH = 7.4): -2.0059521
• Log P: -0.38193965
• Molar Refractivity: 72.103 cm^3
• Polarizability: 26.156334 Å^3
• Polar Surface Area: 125.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.88
• LOG S: -1.75
• Polar Surface Area: 125.38 Å^2
• Rotatable Bonds: 4