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

• ChemBase ID: 527141
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: CC(c1ccccc1n1cccn1)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H19N5O/c1-12(13-6-2-3-9-16(13)23-11-5-10-19-23)20-18(24)17-14-7-4-8-15(14)21-22-17/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,20,24)(H,21,22)
• InChIKey: JZFNNAAEKLGASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.014206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7361815
• LogD (pH = 7.4): 2.7362406
• Log P: 2.7362423
• Molar Refractivity: 93.6543 cm^3
• Polarizability: 34.967163 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -3.15
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4