N3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 696496
• Molecular Formular: C23H24ClN5O3
• Molecular Mass: 453.92136
• Monoisotopic Mass: 453.15676733
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl)C1CCCC1
• InChI: InChI=1S/C23H24ClN5O3/c1-2-9-25-22(31)16-12-29(15-5-3-4-6-15)13-17(21(16)30)23(32)26-11-20-27-18-8-7-14(24)10-19(18)28-20/h2,7-8,10,12-13,15H,1,3-6,9,11H2,(H,25,31)(H,26,32)(H,27,28)
• InChIKey: UCZKTJBZYYXCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N-allyl-N'-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-cyclopentyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.096351
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3258367
• LogD (pH = 7.4): 2.4369328
• Log P: 2.4386468
• Molar Refractivity: 121.7283 cm^3
• Polarizability: 47.43233 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.74
• LOG S: -7.32
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 7