N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 820731
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)c1ccccc1)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C18H18N4O2/c1-22(11-16-13-8-5-9-14(13)19-20-16)18(23)15-10-17(24-21-15)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,19,20)
• InChIKey: BKBIHXCXLIHSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4183414
• LogD (pH = 7.4): 2.4191103
• Log P: 2.41912
• Molar Refractivity: 91.6484 cm^3
• Polarizability: 34.827477 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.29
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4