1-(4-fluorophenyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepane

• ChemBase ID: 644124
• Molecular Formular: C16H17FN8O
• Molecular Mass: 356.3575832
• Monoisotopic Mass: 356.15093542
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C16H17FN8O/c17-12-2-4-13(5-3-12)23-6-1-7-24(9-8-23)16(26)14-10-18-20-15(14)25-11-19-21-22-25/h2-5,10-11H,1,6-9H2,(H,18,20)
• InChIKey: MMOLGLYQKOYUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.991189
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1244985
• LogD (pH = 7.4): 1.1478978
• Log P: 1.1482055
• Molar Refractivity: 97.496 cm^3
• Polarizability: 33.660297 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.43
• LOG S: -2.74
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 3