N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase ID: 668391
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(n(ncc1)C)C(NC(=O)CCN1CCN(c2cc(ccc2)C)CC1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H31N5O/c1-4-19(20-8-10-22-24(20)3)23-21(27)9-11-25-12-14-26(15-13-25)18-7-5-6-17(2)16-18/h5-8,10,16,19H,4,9,11-15H2,1-3H3,(H,23,27)
• InChIKey: ONRUULFBODWRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC Traditional name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[1-(2-methylpyrazol-3-yl)propyl]propanamide
• Synonyms: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.027243245
• LogD (pH = 7.4): 1.7992162
• Log P: 2.584992
• Molar Refractivity: 121.4171 cm^3
• Polarizability: 41.816006 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: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.53
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7