N-[2-(3-chloro-2-fluorophenyl)pyridin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 687199
• Molecular Formular: C15H12ClFN2O
• Molecular Mass: 290.7199832
• Monoisotopic Mass: 290.06221891
• SMILES: c1(c2c(NC(=O)C3CC3)cccn2)c(c(Cl)ccc1)F
• Canonical SMILES: O=C(C1CC1)Nc1cccnc1c1cccc(c1F)Cl
• InChI: InChI=1S/C15H12ClFN2O/c16-11-4-1-3-10(13(11)17)14-12(5-2-8-18-14)19-15(20)9-6-7-9/h1-5,8-9H,6-7H2,(H,19,20)
• InChIKey: YIXVURZKRWWGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-chloro-2-fluorophenyl)pyridin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[2-(3-chloro-2-fluorophenyl)pyridin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[2-(3-chloro-2-fluorophenyl)pyridin-3-yl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.203125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5516493
• LogD (pH = 7.4): 3.55288
• Log P: 3.5529022
• Molar Refractivity: 75.9487 cm^3
• Polarizability: 29.771465 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.89
• LOG S: -3.79
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3