ethyl 4-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase ID: 564346
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1c(C)nn(c1C)CCC
• InChI: InChI=1S/C16H27N5O3/c1-5-7-21-13(4)14(12(3)18-21)17-15(22)19-8-10-20(11-9-19)16(23)24-6-2/h5-11H2,1-4H3,(H,17,22)
• InChIKey: HBWXMIIVJRGXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)carbamoyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(3,5-dimethyl-1-propylpyrazol-4-yl)carbamoyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-{[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)amino]carbonyl}piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.300611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0123134
• LogD (pH = 7.4): 1.0129372
• Log P: 1.0129977
• Molar Refractivity: 104.0018 cm^3
• Polarizability: 34.412663 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.69
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5