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

• ChemBase ID: 589610
• Molecular Formular: C18H22FN5
• Molecular Mass: 327.3991832
• Monoisotopic Mass: 327.18592395
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(Cc1nccn1C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5/c1-3-9-24(13-17-20-8-10-23(17)2)12-15-11-21-22-18(15)14-4-6-16(19)7-5-14/h4-8,10-11H,3,9,12-13H2,1-2H3,(H,21,22)
• InChIKey: PJUSOUBVWHQJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.468199
• LogD (pH = 7.4): 2.9159446
• Log P: 3.1767802
• Molar Refractivity: 94.3324 cm^3
• Polarizability: 36.630688 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -2.91
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7