{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine

• ChemBase ID: 550928
• Molecular Formular: C18H22FN5
• Molecular Mass: 327.3991832
• Monoisotopic Mass: 327.18592395
• SMILES: n1(c(cnc1)CNCc1c(n[nH]c1)c1ccc(cc1)F)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN5/c1-13(2)11-24-12-21-10-17(24)9-20-7-15-8-22-23-18(15)14-3-5-16(19)6-4-14/h3-6,8,10,12-13,20H,7,9,11H2,1-2H3,(H,22,23)
• InChIKey: AGRFEODLSDKFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[3-(2-methylpropyl)imidazol-4-yl]methyl})amine
• Synonyms: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5606701
• LogD (pH = 7.4): 2.2538524
• Log P: 3.0055397
• Molar Refractivity: 94.0598 cm^3
• Polarizability: 36.629616 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -2.33
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7