3-benzoyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)pyridine-2-carboxamide

• ChemBase ID: 597821
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(c1c(C(=O)c2ccccc2)cccn1)N(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1ncccc1C(=O)c1ccccc1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C22H24N4O2/c1-16(2)13-26(15-17-12-24-25(3)14-17)22(28)20-19(10-7-11-23-20)21(27)18-8-5-4-6-9-18/h4-12,14,16H,13,15H2,1-3H3
• InChIKey: IAUDOTSVMBASCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)pyridine-2-carboxamide
• IUPAC Traditional name: 3-benzoyl-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2-carboxamide
• Synonyms: 3-benzoyl-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2953236
• LogD (pH = 7.4): 3.2954044
• Log P: 3.2954056
• Molar Refractivity: 120.2366 cm^3
• Polarizability: 41.286194 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -4.19
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7