ethyl 4-{[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}piperazine-1-carboxylate

• ChemBase ID: 340170
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C19H25N5O3/c1-4-27-19(26)23-11-9-22(10-12-23)18(25)20-17-13-15(3)21-24(17)16-8-6-5-7-14(16)2/h5-8,13H,4,9-12H2,1-3H3,(H,20,25)
• InChIKey: WQRADIUMFVIWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]carbamoyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-({[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]amino}carbonyl)piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1945496
• LogD (pH = 7.4): 2.1947727
• Log P: 2.1947768
• Molar Refractivity: 103.3323 cm^3
• Polarizability: 39.185974 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.9
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4