N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 676686
• Molecular Formular: C18H15ClFN5O
• Molecular Mass: 371.7960032
• Monoisotopic Mass: 371.09491603
• SMILES: n1(c2ncc(C(=O)N(Cc3c(F)cccc3Cl)C3CC3)cc2)cnnc1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H15ClFN5O/c19-15-2-1-3-16(20)14(15)9-25(13-5-6-13)18(26)12-4-7-17(21-8-12)24-10-22-23-11-24/h1-4,7-8,10-11,13H,5-6,9H2
• InChIKey: RKTFUHKLULDIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3871136
• LogD (pH = 7.4): 2.3875153
• Log P: 2.3875206
• Molar Refractivity: 108.096 cm^3
• Polarizability: 35.655205 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.72
• LOG S: -2.53
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5