3-propyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 381311
• Molecular Formular: C10H15N7O
• Molecular Mass: 249.2724
• Monoisotopic Mass: 249.13380814
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C10H15N7O/c1-3-4-7-5-8(13-12-7)10(18)11-6(2)9-14-16-17-15-9/h5-6H,3-4H2,1-2H3,(H,11,18)(H,12,13)(H,14,15,16,17)
• InChIKey: KMLXFVQFWNWVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.04667
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0693291
• LogD (pH = 7.4): -1.4354507
• Log P: 0.17041561
• Molar Refractivity: 68.1115 cm^3
• Polarizability: 23.872295 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.69
• LOG S: -1.74
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5