N-(1-butyl-1H-pyrazol-5-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase ID: 340451
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(NC(=O)c2ccc(CN3CC(=O)NCC3)cc2)n(ncc1)CCCC
• Canonical SMILES: CCCCn1nccc1NC(=O)c1ccc(cc1)CN1CCNC(=O)C1
• InChI: InChI=1S/C19H25N5O2/c1-2-3-11-24-17(8-9-21-24)22-19(26)16-6-4-15(5-7-16)13-23-12-10-20-18(25)14-23/h4-9H,2-3,10-14H2,1H3,(H,20,25)(H,22,26)
• InChIKey: XNLHOWOFRYRGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-1H-pyrazol-5-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(2-butylpyrazol-3-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide
• Synonyms: N-(1-butyl-1H-pyrazol-5-yl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.587093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9844576
• LogD (pH = 7.4): 1.5554012
• Log P: 1.5707693
• Molar Refractivity: 112.999 cm^3
• Polarizability: 38.247227 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.63
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7