3-(4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)propanamide

• ChemBase ID: 764063
• Molecular Formular: C18H24ClN5O
• Molecular Mass: 361.86906
• Monoisotopic Mass: 361.16693809
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H24ClN5O/c1-22-12-15(18(21-22)14-3-2-4-16(19)11-14)13-24-9-7-23(8-10-24)6-5-17(20)25/h2-4,11-12H,5-10,13H2,1H3,(H2,20,25)
• InChIKey: XVTHLUIOQKHFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)propanamide
• IUPAC Traditional name: 3-(4-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperazin-1-yl)propanamide
• Synonyms: 3-(4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-piperazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.518879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1511762
• LogD (pH = 7.4): 0.5988526
• Log P: 1.734796
• Molar Refractivity: 111.7294 cm^3
• Polarizability: 39.9688 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -0.96
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 6