5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 470999
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1(C(=O)N2[C@@H](COC)CCC2)n(ncc1)C(C)C
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1ccnn1C(C)C
• InChI: InChI=1S/C13H21N3O2/c1-10(2)16-12(6-7-14-16)13(17)15-8-4-5-11(15)9-18-3/h6-7,10-11H,4-5,8-9H2,1-3H3/t11-/m1/s1
• InChIKey: ALDNROKBGCHYIQ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-isopropyl-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrazole
• Synonyms: 1-isopropyl-5-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8110584
• LogD (pH = 7.4): 0.8110713
• Log P: 0.81107146
• Molar Refractivity: 81.1328 cm^3
• Polarizability: 26.455732 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.9
• LOG S: -1.57
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4