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

• ChemBase ID: 817464
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: c1(nnn[nH]1)C(NC(=O)c1ccc(NC(=O)CCCC)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NC(c1[nH]nnn1)C
• InChI: InChI=1S/C15H20N6O2/c1-3-4-5-13(22)17-12-8-6-11(7-9-12)15(23)16-10(2)14-18-20-21-19-14/h6-10H,3-5H2,1-2H3,(H,16,23)(H,17,22)(H,18,19,20,21)
• InChIKey: QPRBWMODAIKUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0460577
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2574461
• LogD (pH = 7.4): -0.107004166
• Log P: 1.4971393
• Molar Refractivity: 89.4191 cm^3
• Polarizability: 31.958622 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.79
• LOG S: -2.18
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7