(2R)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]oxolane-2-carboxamide

• ChemBase ID: 692980
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)[C@@H]1OCCC1)C
• Canonical SMILES: O=C([C@H]1CCCO1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H21N3O2/c1-9-11(10(2)16-15-9)5-3-7-14-13(17)12-6-4-8-18-12/h12H,3-8H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1
• InChIKey: MYAFFMXOASDYNP-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]oxolane-2-carboxamide
• IUPAC Traditional name: (2R)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]oxolane-2-carboxamide
• Synonyms: (2R)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.875139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.72639346
• LogD (pH = 7.4): 0.72979486
• Log P: 0.72983843
• Molar Refractivity: 70.4995 cm^3
• Polarizability: 26.582169 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.27
• LOG S: -2.57
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5