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

• ChemBase ID: 847223
• Molecular Formular: C17H23ClFN3O
• Molecular Mass: 339.8354232
• Monoisotopic Mass: 339.15136827
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1c(C)nn(c1Cl)C)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C17H23ClFN3O/c1-4-15(11-23)22(9-13-5-7-14(19)8-6-13)10-16-12(2)20-21(3)17(16)18/h5-8,15,23H,4,9-11H2,1-3H3
• InChIKey: OORYUJCLQDXGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2918576
• LogD (pH = 7.4): 2.7285893
• Log P: 2.9090986
• Molar Refractivity: 102.9656 cm^3
• Polarizability: 35.025387 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -3.59
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7