N-[2-hydroxy-3-(piperazin-1-yl)propyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 495958
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1(nccc1)c1cc(C(=O)NCC(CN2CCNCC2)O)ccc1
• Canonical SMILES: OC(CN1CCNCC1)CNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H23N5O2/c23-16(13-21-9-6-18-7-10-21)12-19-17(24)14-3-1-4-15(11-14)22-8-2-5-20-22/h1-5,8,11,16,18,23H,6-7,9-10,12-13H2,(H,19,24)
• InChIKey: NWAPBIYCFQJBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[2-hydroxy-3-(1-piperazinyl)propyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.414837
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.173361
• LogD (pH = 7.4): -1.8467995
• Log P: -0.014238096
• Molar Refractivity: 93.1318 cm^3
• Polarizability: 36.071903 Å^3
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.89
• LOG S: -2.36
• Polar Surface Area: 82.42 Å^2
• Rotatable Bonds: 6