N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(4-methoxyphenyl)-3-phenylpropanamide

• ChemBase ID: 331805
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1[nH]c2c(c1CNC(=O)CC(c1ccc(cc1)OC)c1ccccc1)CCC2
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H25N3O2/c1-28-18-12-10-17(11-13-18)20(16-6-3-2-4-7-16)14-23(27)24-15-22-19-8-5-9-21(19)25-26-22/h2-4,6-7,10-13,20H,5,8-9,14-15H2,1H3,(H,24,27)(H,25,26)
• InChIKey: LODVVKKUZOEQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(4-methoxyphenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(4-methoxyphenyl)-3-phenylpropanamide
• Synonyms: 3-(4-methoxyphenyl)-3-phenyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.077245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6172438
• LogD (pH = 7.4): 3.6173549
• Log P: 3.6173563
• Molar Refractivity: 110.4828 cm^3
• Polarizability: 42.05097 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -5.49
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6