5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2,2-dimethylpentan-1-ol

• ChemBase ID: 722606
• Molecular Formular: C17H24FN3O
• Molecular Mass: 305.3903632
• Monoisotopic Mass: 305.19034062
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCCC(CO)(C)C
• Canonical SMILES: OCC(CCCNCc1c[nH]nc1c1ccc(cc1)F)(C)C
• InChI: InChI=1S/C17H24FN3O/c1-17(2,12-22)8-3-9-19-10-14-11-20-21-16(14)13-4-6-15(18)7-5-13/h4-7,11,19,22H,3,8-10,12H2,1-2H3,(H,20,21)
• InChIKey: PQEXYQSSAICPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2,2-dimethylpentan-1-ol
• IUPAC Traditional name: 5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2,2-dimethylpentan-1-ol
• Synonyms: 5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2,2-dimethylpentan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5036125
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.11826938
• LogD (pH = 7.4): 0.75443304
• Log P: 3.086319
• Molar Refractivity: 87.247 cm^3
• Polarizability: 34.60758 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.52
• LOG S: -2.57
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 8