N3-benzyl-N5-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 726244
• Molecular Formular: C26H24ClN5O3
• Molecular Mass: 489.95346
• Monoisotopic Mass: 489.15676733
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl)C(=O)NCc1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1
• InChI: InChI=1S/C26H24ClN5O3/c27-17-6-9-21-22(12-17)31-23(30-21)10-11-28-25(34)19-14-32(18-7-8-18)15-20(24(19)33)26(35)29-13-16-4-2-1-3-5-16/h1-6,9,12,14-15,18H,7-8,10-11,13H2,(H,28,34)(H,29,35)(H,30,31)
• InChIKey: CAYIOGFVHBTEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-N5-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-N5-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-N'-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-1-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703618
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.627597
• LogD (pH = 7.4): 2.7774017
• Log P: 2.7797456
• Molar Refractivity: 132.6756 cm^3
• Polarizability: 51.73333 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.72
• LOG S: -8.6
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 8