N-[(5-methoxy-1H-indol-2-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 580598
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H18N4O2/c1-23-12-5-6-14-10(8-12)7-11(19-14)9-18-17(22)16-13-3-2-4-15(13)20-21-16/h5-8,19H,2-4,9H2,1H3,(H,18,22)(H,20,21)
• InChIKey: KZWFQDLVKMHCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methoxy-1H-indol-2-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(5-methoxy-1H-indol-2-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[(5-methoxy-1H-indol-2-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.022707
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0949366
• LogD (pH = 7.4): 2.0949397
• Log P: 2.0949407
• Molar Refractivity: 88.301 cm^3
• Polarizability: 33.765907 Å^3
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.48
• LOG S: -2.73
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 4