N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide

• ChemBase ID: 734274
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1[nH]c2c(c1CNC(=O)CCC(=O)c1cc(c(cc1)OCC)C)CCC2
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H25N3O3/c1-3-26-19-9-7-14(11-13(19)2)18(24)8-10-20(25)21-12-17-15-5-4-6-16(15)22-23-17/h7,9,11H,3-6,8,10,12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: PAZUKHRGLPPESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
• Synonyms: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.672733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3668432
• LogD (pH = 7.4): 2.3669543
• Log P: 2.3669558
• Molar Refractivity: 101.0165 cm^3
• Polarizability: 37.96783 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -4.02
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 8