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

• ChemBase ID: 565787
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1cc(no1)c1ncccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C16H15N5O2/c22-16(15-11-4-3-6-12(11)19-20-15)18-9-10-8-14(21-23-10)13-5-1-2-7-17-13/h1-2,5,7-8H,3-4,6,9H2,(H,18,22)(H,19,20)
• InChIKey: MSMZMTRVCNVTMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.993395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7196362
• LogD (pH = 7.4): 1.7196476
• Log P: 1.719649
• Molar Refractivity: 84.4286 cm^3
• Polarizability: 32.109806 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -4.95
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4