N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 791031
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C(=O)c1cnc(n2cnnc2)cc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)n1cnnc1)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C20H19N7O/c1-14(17-10-18(25-24-17)15-6-4-3-5-7-15)26(2)20(28)16-8-9-19(21-11-16)27-12-22-23-13-27/h3-14H,1-2H3,(H,24,25)
• InChIKey: NJFUXTZCHDIEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6964047
• LogD (pH = 7.4): 1.6968144
• Log P: 1.6968559
• Molar Refractivity: 118.5364 cm^3
• Polarizability: 40.662434 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.36
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5