[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 584555
• Molecular Formular: C20H20FN5
• Molecular Mass: 349.4047032
• Monoisotopic Mass: 349.17027389
• SMILES: n1c2c([nH]c1CNCc1c(n[nH]c1)c1ccc(cc1)F)cc(c(c2)C)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H20FN5/c1-12-7-17-18(8-13(12)2)25-19(24-17)11-22-9-15-10-23-26-20(15)14-3-5-16(21)6-4-14/h3-8,10,22H,9,11H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: MBKCWENQGVCMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 1-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9640465
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0902405
• LogD (pH = 7.4): 3.7302918
• Log P: 4.122297
• Molar Refractivity: 100.9065 cm^3
• Polarizability: 40.403538 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: 3.12
• LOG S: -3.41
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5