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

• ChemBase ID: 615113
• Molecular Formular: C19H28FN3O
• Molecular Mass: 333.4435232
• Monoisotopic Mass: 333.22164075
• SMILES: n1n(c(cc1C)C)CCCN(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccc(cc1)F)CCCn1nc(cc1C)C)CO
• InChI: InChI=1S/C19H28FN3O/c1-4-19(14-24)22(13-17-6-8-18(20)9-7-17)10-5-11-23-16(3)12-15(2)21-23/h6-9,12,19,24H,4-5,10-11,13-14H2,1-3H3
• InChIKey: GYOXLIXULLNRGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42832693
• LogD (pH = 7.4): 0.9472275
• Log P: 2.9268122
• Molar Refractivity: 107.6512 cm^3
• Polarizability: 36.69936 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -3.72
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 9