(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-ethyl-1H-1,2,4-triazol-3-yl)(phenyl)methanol

• ChemBase ID: 770208
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(nc(nn1CC)C(c1ccccc1)O)c1n[nH]c2c1CCC2
• Canonical SMILES: CCn1nc(nc1c1n[nH]c2c1CCC2)C(c1ccccc1)O
• InChI: InChI=1S/C17H19N5O/c1-2-22-17(14-12-9-6-10-13(12)19-20-14)18-16(21-22)15(23)11-7-4-3-5-8-11/h3-5,7-8,15,23H,2,6,9-10H2,1H3,(H,19,20)
• InChIKey: IXMGPBZITYFTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-ethyl-1H-1,2,4-triazol-3-yl)(phenyl)methanol
• IUPAC Traditional name: (5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-ethyl-1,2,4-triazol-3-yl)(phenyl)methanol
• Synonyms: [1-ethyl-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1H-1,2,4-triazol-3-yl](phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.368933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.05773
• LogD (pH = 7.4): 3.0577414
• Log P: 3.0577464
• Molar Refractivity: 110.8983 cm^3
• Polarizability: 33.632427 Å^3
• Polar Surface Area: 79.62 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: 2.54
• LOG S: -3.62
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4