{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)amine

• ChemBase ID: 550407
• Molecular Formular: C14H14FN5
• Molecular Mass: 271.2928632
• Monoisotopic Mass: 271.12332369
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCc1ncc[nH]1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1ncc[nH]1
• InChI: InChI=1S/C14H14FN5/c15-12-3-1-10(2-4-12)14-11(8-19-20-14)7-16-9-13-17-5-6-18-13/h1-6,8,16H,7,9H2,(H,17,18)(H,19,20)
• InChIKey: CEOXCVNRMJODHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)amine
• Synonyms: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(1H-imidazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617691
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.018435353
• LogD (pH = 7.4): 1.4329165
• Log P: 1.6907258
• Molar Refractivity: 74.8684 cm^3
• Polarizability: 29.342052 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: 0.58
• LOG S: -0.67
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5