N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 667696
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(n[nH]c2c1CCC2)C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H17N3O3/c1-9-7-16(22)24-15-6-10(2)14(8-12(9)15)19-18(23)17-11-4-3-5-13(11)20-21-17/h6-8H,3-5H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: ZRBFCBHYCFTJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-(4,7-dimethyl-2-oxochromen-6-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.062099
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1498718
• LogD (pH = 7.4): 3.1498647
• Log P: 3.149874
• Molar Refractivity: 92.6334 cm^3
• Polarizability: 33.390594 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -3.28
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 2