N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 787099
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: C(=O)(CC(n1nccc1)C)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)CC(n1cccn1)C
• InChI: InChI=1S/C21H25N3O/c1-18(24-16-8-14-22-24)17-21(25)23(20-12-5-6-13-20)15-7-11-19-9-3-2-4-10-19/h2-4,8-10,14,16,18,20H,5-6,12-13,15,17H2,1H3
• InChIKey: GQTYLXCOURFYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(pyrazol-1-yl)butanamide
• Synonyms: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-3-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.725979
• LogD (pH = 7.4): 3.7261038
• Log P: 3.7261055
• Molar Refractivity: 108.4375 cm^3
• Polarizability: 38.20756 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.38
• LOG S: -4.53
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7