N-cyclopentyl-N'-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]butanediamide

• ChemBase ID: 765273
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(nccc1)CC(NC(=O)CCC(=O)NC1CCCC1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(22-17-9-4-5-10-17)11-12-20(26)23-18(15-24-14-6-13-21-24)16-7-2-1-3-8-16/h1-3,6-8,13-14,17-18H,4-5,9-12,15H2,(H,22,25)(H,23,26)
• InChIKey: PJNWTJKBUNTZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-[1-phenyl-2-(pyrazol-1-yl)ethyl]succinamide
• Synonyms: N-cyclopentyl-N'-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.803376
• LogD (pH = 7.4): 1.8035051
• Log P: 1.803507
• Molar Refractivity: 110.6632 cm^3
• Polarizability: 38.67381 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.65
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8