4-(1H-pyrazol-3-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide

• ChemBase ID: 538337
• Molecular Formular: C13H13N7O
• Molecular Mass: 283.28862
• Monoisotopic Mass: 283.11815807
• SMILES: c1(nnn[nH]1)C(NC(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C13H13N7O/c1-8(12-17-19-20-18-12)15-13(21)10-4-2-9(3-5-10)11-6-7-14-16-11/h2-8H,1H3,(H,14,16)(H,15,21)(H,17,18,19,20)
• InChIKey: HTMUUPQLFFKLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-3-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(1H-pyrazol-3-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• Synonyms: 4-(1H-pyrazol-3-yl)-N-[1-(1H-tetrazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0468097
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.23270209
• LogD (pH = 7.4): -0.597128
• Log P: 1.0070155
• Molar Refractivity: 79.1788 cm^3
• Polarizability: 29.267378 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.12
• LOG S: -2.68
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 4