[3-(1H-1,2,3-benzotriazol-1-yl)propyl]({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 319196
• Molecular Formular: C20H21FN6
• Molecular Mass: 364.4193432
• Monoisotopic Mass: 364.18117292
• SMILES: c1(c(cn(n1)C)CNCCCn1nnc2c1cccc2)c1c(F)cccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CNCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H21FN6/c1-26-14-15(20(24-26)16-7-2-3-8-17(16)21)13-22-11-6-12-27-19-10-5-4-9-18(19)23-25-27/h2-5,7-10,14,22H,6,11-13H2,1H3
• InChIKey: BYIYIBBYPCRCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-1,2,3-benzotriazol-1-yl)propyl]({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [3-(1,2,3-benzotriazol-1-yl)propyl]({[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl})amine
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25926992
• LogD (pH = 7.4): 1.2552508
• Log P: 3.4486253
• Molar Refractivity: 125.3605 cm^3
• Polarizability: 41.36095 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.08
• LOG S: -4.88
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 7