1-ethyl-3-(2-methylpropyl)-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 846647
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCCN1CCNC(=O)C1)CC(C)C
• InChI: InChI=1S/C17H29N5O2/c1-4-22-15(11-14(20-22)10-13(2)3)17(24)19-6-5-8-21-9-7-18-16(23)12-21/h11,13H,4-10,12H2,1-3H3,(H,18,23)(H,19,24)
• InChIKey: JNEGXIGEGVHMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(2-methylpropyl)-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-5-(2-methylpropyl)-N-[3-(3-oxopiperazin-1-yl)propyl]pyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isobutyl-N-[3-(3-oxo-1-piperazinyl)propyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.730346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.718105
• LogD (pH = 7.4): 0.086602025
• Log P: 0.11752117
• Molar Refractivity: 105.6496 cm^3
• Polarizability: 35.783504 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.55
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8