N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide

• ChemBase ID: 648205
• Molecular Formular: C26H33N3O2S
• Molecular Mass: 451.62412
• Monoisotopic Mass: 451.22934831
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)CCn1nc(cc1C)C
• InChI: InChI=1S/C26H33N3O2S/c1-20-17-21(2)29(27-20)14-12-26(30)28(23-8-3-4-9-23)19-22-7-5-10-24(18-22)31-15-13-25-11-6-16-32-25/h5-7,10-11,16-18,23H,3-4,8-9,12-15,19H2,1-2H3
• InChIKey: SXWMOKVDDNDRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide
• IUPAC Traditional name: N-cyclopentyl-3-(3,5-dimethylpyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide
• Synonyms: N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9319315
• LogD (pH = 7.4): 4.934924
• Log P: 4.9349623
• Molar Refractivity: 140.9591 cm^3
• Polarizability: 49.826664 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.68
• LOG S: -8.09
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 10