3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-N-methylformamido}-N-methylbutanamide

• ChemBase ID: 703008
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cc(nn1CC)C(C)C)C)C
• InChI: InChI=1S/C15H26N4O2/c1-7-19-13(9-12(17-19)10(2)3)15(21)18(6)11(4)8-14(20)16-5/h9-11H,7-8H2,1-6H3,(H,16,20)
• InChIKey: XLFUMISVLZSYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-N-methylformamido}-N-methylbutanamide
• IUPAC Traditional name: 3-[1-(2-ethyl-5-isopropylpyrazol-3-yl)-N-methylformamido]-N-methylbutanamide
• Synonyms: 1-ethyl-3-isopropyl-N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.449521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.899035
• LogD (pH = 7.4): 0.89910334
• Log P: 0.8991042
• Molar Refractivity: 94.1739 cm^3
• Polarizability: 31.302694 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.56
• LOG S: -2.18
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6