N-cyclohexyl-N-(2-phenylethyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 482175
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(c2cc(C(=O)N(CCc3ccccc3)C3CCCCC3)ccn2)cnnc1
• Canonical SMILES: O=C(N(C1CCCCC1)CCc1ccccc1)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C22H25N5O/c28-22(19-11-13-23-21(15-19)26-16-24-25-17-26)27(20-9-5-2-6-10-20)14-12-18-7-3-1-4-8-18/h1,3-4,7-8,11,13,15-17,20H,2,5-6,9-10,12,14H2
• InChIKey: GMEBAEMSUUFFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-(2-phenylethyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-(2-phenylethyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-cyclohexyl-N-(2-phenylethyl)-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.262832
• LogD (pH = 7.4): 3.263137
• Log P: 3.263141
• Molar Refractivity: 121.6328 cm^3
• Polarizability: 41.39726 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -4.1
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6