ethyl 4-[1-(propan-2-yl)-1H-pyrazole-5-amido]piperidine-1-carboxylate

• ChemBase ID: 854043
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: c1(n(ncc1)C(C)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccnn1C(C)C
• InChI: InChI=1S/C15H24N4O3/c1-4-22-15(21)18-9-6-12(7-10-18)17-14(20)13-5-8-16-19(13)11(2)3/h5,8,11-12H,4,6-7,9-10H2,1-3H3,(H,17,20)
• InChIKey: WJNQCVKTYIUQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-(propan-2-yl)-1H-pyrazole-5-amido]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-isopropylpyrazole-3-amido)piperidine-1-carboxylate
• Synonyms: ethyl 4-{[(1-isopropyl-1H-pyrazol-5-yl)carbonyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.514563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3985923
• LogD (pH = 7.4): 0.3986057
• Log P: 0.39860588
• Molar Refractivity: 94.0759 cm^3
• Polarizability: 31.388103 Å^3
• Polar Surface Area: 76.46 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: 0.12
• LOG S: -2.86
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5