ethyl({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})[(1-methylpyrrolidin-3-yl)methyl]amine

• ChemBase ID: 717356
• Molecular Formular: C18H25FN4
• Molecular Mass: 316.4163032
• Monoisotopic Mass: 316.20632504
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CC1CN(CC1)C)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(cc1)F)CC1CCN(C1)C
• InChI: InChI=1S/C18H25FN4/c1-3-23(12-14-8-9-22(2)11-14)13-16-10-20-21-18(16)15-4-6-17(19)7-5-15/h4-7,10,14H,3,8-9,11-13H2,1-2H3,(H,20,21)
• InChIKey: ULHOHTIILQWIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})[(1-methylpyrrolidin-3-yl)methyl]amine
• IUPAC Traditional name: ethyl({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})[(1-methylpyrrolidin-3-yl)methyl]amine
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6862395
• LogD (pH = 7.4): -0.1410421
• Log P: 2.835807
• Molar Refractivity: 93.5866 cm^3
• Polarizability: 36.640083 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -2.67
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6