N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 330393
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(n2cnnc2)ncc1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C16H19N7O/c1-11-6-12(2)23(21-11)13(3)8-18-16(24)14-4-5-17-15(7-14)22-9-19-20-10-22/h4-7,9-10,13H,8H2,1-3H3,(H,18,24)
• InChIKey: GHZJNIDAWDQPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.528071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20102602
• LogD (pH = 7.4): 0.20410812
• Log P: 0.20414756
• Molar Refractivity: 113.5067 cm^3
• Polarizability: 33.287178 Å^3
• Polar Surface Area: 90.52 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: 0.23
• LOG S: -3.08
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5