3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-(pyridin-3-yl)propanamide

• ChemBase ID: 678417
• Molecular Formular: C18H18FN5O
• Molecular Mass: 339.3668232
• Monoisotopic Mass: 339.14953844
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O/c19-15-5-3-13(4-6-15)18-14(11-22-24-18)10-21-9-7-17(25)23-16-2-1-8-20-12-16/h1-6,8,11-12,21H,7,9-10H2,(H,22,24)(H,23,25)
• InChIKey: QTMZMSYMYCDPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-(pyridin-3-yl)propanamide
• Synonyms: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.666957
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1201413
• LogD (pH = 7.4): 0.38479644
• Log P: 1.9431818
• Molar Refractivity: 94.8784 cm^3
• Polarizability: 36.51274 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.23
• LOG S: -3.58
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7