N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 341310
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H20N4O3/c1-9-5-11(23-20-9)6-10-7-22-8-14(10)17-16(21)15-12-3-2-4-13(12)18-19-15/h5,10,14H,2-4,6-8H2,1H3,(H,17,21)(H,18,19)/t10-,14+/m1/s1
• InChIKey: AUUAHNMRZYVEIN-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.0238495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.728298
• LogD (pH = 7.4): 0.72830635
• Log P: 0.7283075
• Molar Refractivity: 85.0487 cm^3
• Polarizability: 31.217112 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: -0.24
• LOG S: -2.6