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

• ChemBase ID: 504680
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1(c2cc(C(=O)NC3(C(=O)N)CCCCCC3)ccn2)cnnc1
• Canonical SMILES: NC(=O)C1(CCCCCC1)NC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C16H20N6O2/c17-15(24)16(6-3-1-2-4-7-16)21-14(23)12-5-8-18-13(9-12)22-10-19-20-11-22/h5,8-11H,1-4,6-7H2,(H2,17,24)(H,21,23)
• InChIKey: HSNHWEZCQBTTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamoylcycloheptyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(1-carbamoylcycloheptyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-[1-(aminocarbonyl)cycloheptyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611867
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36976793
• LogD (pH = 7.4): 0.37008312
• Log P: 0.37008715
• Molar Refractivity: 99.9161 cm^3
• Polarizability: 33.07219 Å^3
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: -2.48
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 4