1-cyclopentyl-N5-[(2,3-difluorophenyl)methyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 451394
• Molecular Formular: C24H29F2N3O3
• Molecular Mass: 445.5021664
• Monoisotopic Mass: 445.21769824
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1c(c(F)ccc1)F)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1F)F)C1CCCC1)C)C
• InChI: InChI=1S/C24H29F2N3O3/c1-15(2)12-28(3)24(32)19-14-29(17-8-4-5-9-17)13-18(22(19)30)23(31)27-11-16-7-6-10-20(25)21(16)26/h6-7,10,13-15,17H,4-5,8-9,11-12H2,1-3H3,(H,27,31)
• InChIKey: BPYCJNANMYQGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N5-[(2,3-difluorophenyl)methyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclopentyl-N5-[(2,3-difluorophenyl)methyl]-N3-methyl-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-cyclopentyl-N'-(2,3-difluorobenzyl)-N-isobutyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.13
• LOG S: -7.56
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 3.4973102
• LogD (pH = 7.4): 3.4973106
• Log P: 3.4973109
• Molar Refractivity: 118.597 cm^3
• Polarizability: 44.5496 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.022554
• H Acceptors: 4
• H Donor: 1