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

• ChemBase ID: 763159
• Molecular Formular: C18H19FN4
• Molecular Mass: 310.3686632
• Monoisotopic Mass: 310.15937485
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4/c1-13(17-5-3-4-10-20-17)23(2)12-15-11-21-22-18(15)14-6-8-16(19)9-7-14/h3-11,13H,12H2,1-2H3,(H,21,22)
• InChIKey: FIVODZFYOAIJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6016406
• LogD (pH = 7.4): 3.2208521
• Log P: 3.551641
• Molar Refractivity: 89.6961 cm^3
• Polarizability: 35.32587 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -1.41
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5