N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 459284
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C19H21N3O3/c1-11-13-8-7-12(24-3)9-17(13)25-18(11)19(23)22(2)10-16-14-5-4-6-15(14)20-21-16/h7-9H,4-6,10H2,1-3H3,(H,20,21)
• InChIKey: AVCCUIGDHBMPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.7877 cm^3
• Polarizability: 36.5469 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.661674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.535594
• LogD (pH = 7.4): 2.536363
• Log P: 2.5363727

供应商提供(Chembridge)

• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.94