1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]azetidin-3-ol

• ChemBase ID: 417003
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(C1)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC(C1)O)CC(C)C
• InChI: InChI=1S/C13H21N3O2/c1-4-16-12(6-10(14-16)5-9(2)3)13(18)15-7-11(17)8-15/h6,9,11,17H,4-5,7-8H2,1-3H3
• InChIKey: IVZZVPCVNINXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]azetidin-3-ol
• IUPAC Traditional name: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]azetidin-3-ol
• Synonyms: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-azetidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.754478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73746264
• LogD (pH = 7.4): 0.73754025
• Log P: 0.73754126
• Molar Refractivity: 80.8208 cm^3
• Polarizability: 26.307203 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.64
• LOG S: -1.8
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4