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

• ChemBase ID: 716915
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C16H16N6O/c23-16(15-12-5-3-6-13(12)20-21-15)18-8-11-4-1-2-7-14(11)22-10-17-9-19-22/h1-2,4,7,9-10H,3,5-6,8H2,(H,18,23)(H,20,21)
• InChIKey: ZYOHQIAXJURQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.022953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6330463
• LogD (pH = 7.4): 1.6331455
• Log P: 1.6331477
• Molar Refractivity: 88.4096 cm^3
• Polarizability: 32.253677 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.08
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4