3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(3-fluorophenoxymethyl)-1H-pyrazole

• ChemBase ID: 682571
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: c1(C(=O)N2[C@@H](CC[C@H]2C)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1[C@H](C)CC[C@H]1C
• InChI: InChI=1S/C17H20FN3O2/c1-11-6-7-12(2)21(11)17(22)16-9-14(19-20-16)10-23-15-5-3-4-13(18)8-15/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,19,20)/t11-,12-/m1/s1
• InChIKey: ILMNAKVMJRHDAQ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(3-fluorophenoxymethyl)-1H-pyrazole
• IUPAC Traditional name: 3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(3-fluorophenoxymethyl)-1H-pyrazole
• Synonyms: 3-{[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]carbonyl}-5-[(3-fluorophenoxy)methyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.07599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8297126
• LogD (pH = 7.4): 2.8288326
• Log P: 2.829725
• Molar Refractivity: 85.7935 cm^3
• Polarizability: 32.106518 Å^3
• Polar Surface Area: 58.22 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: 1.43
• LOG S: -2.74
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4