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

• ChemBase ID: 477434
• Molecular Formular: C19H18FN5
• Molecular Mass: 335.3781232
• Monoisotopic Mass: 335.15462382
• SMILES: n1c([nH]c2c1cccc2)C(NCc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H18FN5/c1-12(19-23-16-4-2-3-5-17(16)24-19)21-10-14-11-22-25-18(14)13-6-8-15(20)9-7-13/h2-9,11-12,21H,10H2,1H3,(H,22,25)(H,23,24)
• InChIKey: GQLYPSOHKZUYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1H-1,3-benzodiazol-2-yl)ethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [1-(1H-1,3-benzodiazol-2-yl)ethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 1-(1H-benzimidazol-2-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.411992
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5518649
• LogD (pH = 7.4): 3.2242792
• Log P: 3.6642182
• Molar Refractivity: 95.318 cm^3
• Polarizability: 38.7208 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.48
• LOG S: -2.76
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5