N-[(2,6-dimethylpyridin-4-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 657392
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1cc(nc(c1)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2cnn(c2)C(C)C)cc(n1)C
• InChI: InChI=1S/C15H20N4O/c1-10(2)19-9-14(8-17-19)15(20)16-7-13-5-11(3)18-12(4)6-13/h5-6,8-10H,7H2,1-4H3,(H,16,20)
• InChIKey: MRIQXUFDUUHDIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-dimethylpyridin-4-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(2,6-dimethylpyridin-4-yl)methyl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[(2,6-dimethyl-4-pyridinyl)methyl]-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.364344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.059769846
• LogD (pH = 7.4): 0.97189003
• Log P: 1.0183462
• Molar Refractivity: 89.7426 cm^3
• Polarizability: 29.484121 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: 1.62
• LOG S: -1.27
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4