N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase ID: 470248
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(nc(c1)C)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C16H22N4O/c1-10-7-15(8-11(2)18-10)16(21)17-9-14(5)20-13(4)6-12(3)19-20/h6-8,14H,9H2,1-5H3,(H,17,21)
• InChIKey: ISSFXFINEUODSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2,6-dimethylpyridine-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2,6-dimethylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.404533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98721856
• LogD (pH = 7.4): 1.0685794
• Log P: 1.0697175
• Molar Refractivity: 94.2116 cm^3
• Polarizability: 31.244331 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -3.04
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4