N-cyclopropyl-4,6-dimethyl-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 845218
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C)C)C2CC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H24N4O2/c1-10-8-11(2)19-17(23)16(10)18(24)22(14-6-7-14)9-15-12(3)20-21(5)13(15)4/h8,14H,6-7,9H2,1-5H3,(H,19,23)
• InChIKey: LUMPQIQPROLVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4,6-dimethyl-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4,6-dimethyl-2-oxo-N-[(trimethylpyrazol-4-yl)methyl]-1H-pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-4,6-dimethyl-2-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0337925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63670516
• LogD (pH = 7.4): 0.63866216
• Log P: 0.6387777
• Molar Refractivity: 106.3047 cm^3
• Polarizability: 35.005104 Å^3
• Polar Surface Area: 67.23 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: 0.53
• LOG S: -2.05
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4