N-(2-fluorophenyl)-2-{4-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide

• ChemBase ID: 787259
• Molecular Formular: C21H20FN5O
• Molecular Mass: 377.4148032
• Monoisotopic Mass: 377.16518851
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)Nc2c(F)cccc2)CC1)c1ncccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CN1CCC(=CC1)c1cnn(c1)c1ccccn1
• InChI: InChI=1S/C21H20FN5O/c22-18-5-1-2-6-19(18)25-21(28)15-26-11-8-16(9-12-26)17-13-24-27(14-17)20-7-3-4-10-23-20/h1-8,10,13-14H,9,11-12,15H2,(H,25,28)
• InChIKey: XDLOHKKRLMYWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-2-{4-[1-(pyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}acetamide
• IUPAC Traditional name: N-(2-fluorophenyl)-2-{4-[1-(pyridin-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}acetamide
• Synonyms: N-(2-fluorophenyl)-2-[4-(1-pyridin-2-yl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.551237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.26078
• LogD (pH = 7.4): 2.8516078
• Log P: 2.8680108
• Molar Refractivity: 108.5663 cm^3
• Polarizability: 39.807228 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.5
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5