N-methyl-N-[2-(pyridin-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 659591
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: n1(c2ncc(C(=O)N(CCc3ncccc3)C)cc2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)n1cnnc1)CCc1ccccn1
• InChI: InChI=1S/C16H16N6O/c1-21(9-7-14-4-2-3-8-17-14)16(23)13-5-6-15(18-10-13)22-11-19-20-12-22/h2-6,8,10-12H,7,9H2,1H3
• InChIKey: HQAXQAZRCPYUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-methyl-N-(2-pyridin-2-ylethyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.23163836
• LogD (pH = 7.4): 0.27543187
• Log P: 0.27602148
• Molar Refractivity: 97.8839 cm^3
• Polarizability: 32.034195 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.92
• LOG S: -0.67
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5