1-(2-fluorophenyl)-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase ID: 626483
• Molecular Formular: C19H18FN5O
• Molecular Mass: 351.3775232
• Monoisotopic Mass: 351.14953844
• SMILES: C1(CC1)(C(=O)NCCc1nc(n[nH]1)c1ccncc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1)C(=O)NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H18FN5O/c20-15-4-2-1-3-14(15)19(8-9-19)18(26)22-12-7-16-23-17(25-24-16)13-5-10-21-11-6-13/h1-6,10-11H,7-9,12H2,(H,22,26)(H,23,24,25)
• InChIKey: WSEPINLDWZJJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(2-fluorophenyl)-N-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}cyclopropane-1-carboxamide
• Synonyms: 1-(2-fluorophenyl)-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.484526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7333803
• LogD (pH = 7.4): 2.701644
• Log P: 2.7350082
• Molar Refractivity: 106.3289 cm^3
• Polarizability: 36.418 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.92
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6