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

• ChemBase ID: 586754
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N(Cc1[nH]nc2c1CCC2)C)C
• InChI: InChI=1S/C16H22N4O2/c1-10(2)7-11-8-14(19-22-11)16(21)20(3)9-15-12-5-4-6-13(12)17-18-15/h8,10H,4-7,9H2,1-3H3,(H,17,18)
• InChIKey: VYRVTBNUSRVCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-isobutyl-N-methyl-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): 2.3047864
• LogD (pH = 7.4): 2.3055553
• Log P: 2.305565
• Molar Refractivity: 85.458 cm^3
• Polarizability: 31.1994 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -2.82
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5