N-{4-[3-(4-chloro-1H-pyrazol-1-yl)propanamido]phenyl}pentanamide

• ChemBase ID: 545836
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: n1n(cc(c1)Cl)CCC(=O)Nc1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-2-3-4-16(23)20-14-5-7-15(8-6-14)21-17(24)9-10-22-12-13(18)11-19-22/h5-8,11-12H,2-4,9-10H2,1H3,(H,20,23)(H,21,24)
• InChIKey: AUIOLUOEXXRYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3-(4-chloro-1H-pyrazol-1-yl)propanamido]phenyl}pentanamide
• IUPAC Traditional name: N-{4-[3-(4-chloropyrazol-1-yl)propanamido]phenyl}pentanamide
• Synonyms: N-(4-{[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]amino}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.995312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9818172
• LogD (pH = 7.4): 2.9818318
• Log P: 2.981832
• Molar Refractivity: 107.5194 cm^3
• Polarizability: 35.782196 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: 3.0
• LOG S: -4.3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8