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

• ChemBase ID: 557855
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: c1(c(C(=O)NCc2n[nH]c3c2CCC3)c(on1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H17ClN4O2/c1-10-16(17(23-25-10)11-5-2-3-7-13(11)19)18(24)20-9-15-12-6-4-8-14(12)21-22-15/h2-3,5,7H,4,6,8-9H2,1H3,(H,20,24)(H,21,22)
• InChIKey: BEUJNCWTKNWBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.648585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1305845
• LogD (pH = 7.4): 3.1306958
• Log P: 3.1306975
• Molar Refractivity: 96.8843 cm^3
• Polarizability: 36.64509 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -3.92
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4