{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 444678
• Molecular Formular: C20H26FN5
• Molecular Mass: 355.4523432
• Monoisotopic Mass: 355.21722408
• SMILES: n1(c(c(cn1)C(NCc1c(nn(c1)CCC)C)C)C)c1cc(F)ccc1
• Canonical SMILES: CCCn1nc(c(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C)C
• InChI: InChI=1S/C20H26FN5/c1-5-9-25-13-17(14(2)24-25)11-22-15(3)20-12-23-26(16(20)4)19-8-6-7-18(21)10-19/h6-8,10,12-13,15,22H,5,9,11H2,1-4H3
• InChIKey: NBUKVUOHDOCPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(3-methyl-1-propylpyrazol-4-yl)methyl]amine
• Synonyms: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9829881
• LogD (pH = 7.4): 2.7152474
• Log P: 3.5392852
• Molar Refractivity: 114.8327 cm^3
• Polarizability: 39.46937 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -5.77
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5