5-{2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 448879
• Molecular Formular: C21H21N7
• Molecular Mass: 371.43834
• Monoisotopic Mass: 371.18584371
• SMILES: c12c(n[nH]c1CCN(C2)CCc1nnn[nH]1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1n[nH]c2c1CN(CC2)CCc1nnn[nH]1
• InChI: InChI=1S/C21H21N7/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)21-18-14-28(12-10-19(18)22-25-21)13-11-20-23-26-27-24-20/h1-9H,10-14H2,(H,22,25)(H,23,24,26,27)
• InChIKey: RKVAGEKYCYFQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{2-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• Synonyms: 3-biphenyl-4-yl-5-[2-(1H-tetrazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9000516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.83795685
• LogD (pH = 7.4): 0.9966852
• Log P: 0.95769393
• Molar Refractivity: 112.3856 cm^3
• Polarizability: 43.57964 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.97
• LOG S: -3.44
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 5