N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 451941
• Molecular Formular: C15H15N7O
• Molecular Mass: 309.3259
• Monoisotopic Mass: 309.13380814
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C15H15N7O/c23-15(13-11-5-2-6-12(11)17-18-13)16-8-9-3-1-4-10(7-9)14-19-21-22-20-14/h1,3-4,7H,2,5-6,8H2,(H,16,23)(H,17,18)(H,19,20,21,22)
• InChIKey: BZVNOWSWZASPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[3-(1H-tetrazol-5-yl)benzyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.291833
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4246659
• LogD (pH = 7.4): -0.08404358
• Log P: 1.514409
• Molar Refractivity: 98.236 cm^3
• Polarizability: 31.415503 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: 1.06
• LOG S: -2.36
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 4