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

• ChemBase ID: 650216
• Molecular Formular: C20H20FN5
• Molecular Mass: 349.4047032
• Monoisotopic Mass: 349.17027389
• SMILES: n1c([nH]c2c1cccc2)CCCNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20FN5/c21-16-9-7-14(8-10-16)20-15(13-23-26-20)12-22-11-3-6-19-24-17-4-1-2-5-18(17)25-19/h1-2,4-5,7-10,13,22H,3,6,11-12H2,(H,23,26)(H,24,25)
• InChIKey: PMRSGOKWZAAPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.53907
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.12766346
• LogD (pH = 7.4): 1.275272
• Log P: 3.6211278
• Molar Refractivity: 100.2785 cm^3
• Polarizability: 40.486515 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.26
• LOG S: -3.53
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 7