ethyl 4-{[(1-methyl-1H-pyrazol-5-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase ID: 394915
• Molecular Formular: C13H21N5O3
• Molecular Mass: 295.33754
• Monoisotopic Mass: 295.16443956
• SMILES: c1(NC(=O)NC2CCN(C(=O)OCC)CC2)n(ncc1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccnn1C
• InChI: InChI=1S/C13H21N5O3/c1-3-21-13(20)18-8-5-10(6-9-18)15-12(19)16-11-4-7-14-17(11)2/h4,7,10H,3,5-6,8-9H2,1-2H3,(H2,15,16,19)
• InChIKey: UMZFGYDQGARAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3495865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1520343
• LogD (pH = 7.4): -0.15196402
• Log P: -0.15196267
• Molar Refractivity: 88.7456 cm^3
• Polarizability: 29.079823 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -1.66
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4