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

• ChemBase ID: 625638
• Molecular Formular: C17H17FN4
• Molecular Mass: 296.3420832
• Monoisotopic Mass: 296.14372478
• SMILES: n1(ncc(c1)CN(Cc1ccncc1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1ccncc1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4/c1-21(11-14-6-8-19-9-7-14)12-15-10-20-22(13-15)17-4-2-16(18)3-5-17/h2-10,13H,11-12H2,1H3
• InChIKey: YVCJZUKDHLFRBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.3
• LOG S: -1.02
• Polar Surface Area: 33.95 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7513833
• LogD (pH = 7.4): 2.3474405
• Log P: 2.6499636
• Molar Refractivity: 85.6345 cm^3
• Polarizability: 32.793793 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5