N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 589808
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: n1(C(C(=O)NCCCN2CCN(CC2)C)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCCN1CCN(CC1)C
• InChI: InChI=1S/C15H27N5O/c1-3-14(20-9-5-7-17-20)15(21)16-6-4-8-19-12-10-18(2)11-13-19/h5,7,9,14H,3-4,6,8,10-13H2,1-2H3,(H,16,21)
• InChIKey: CRWRHZQDBMCRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[3-(4-methylpiperazin-1-yl)propyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[3-(4-methyl-1-piperazinyl)propyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5664065
• LogD (pH = 7.4): -0.8145214
• Log P: 0.3128331
• Molar Refractivity: 95.7174 cm^3
• Polarizability: 32.766678 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.38
• LOG S: -2.33
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7