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

• ChemBase ID: 354715
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CNC(=O)c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H23N5O3/c1-11-8-15(22-26-11)17(24)19-9-12-4-3-7-23(10-12)18(25)16-13-5-2-6-14(13)20-21-16/h8,12H,2-7,9-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: BBGWATCNJRLHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-methyl-N-{[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinyl]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.417775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0693611
• LogD (pH = 7.4): 1.0693613
• Log P: 1.0693651
• Molar Refractivity: 97.5929 cm^3
• Polarizability: 35.22976 Å^3
• Polar Surface Area: 104.12 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: 0.3
• LOG S: -5.36
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 4