3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-(5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pentyl)propanamide

• ChemBase ID: 226107
• Molecular Formular: C23H26N6O3
• Molecular Mass: 434.49094
• Monoisotopic Mass: 434.20663872
• SMILES: n12c(nnc1CCCCCNC(=O)CCC1NC(=O)c3c(NC1=O)cccc3)cccc2
• Canonical SMILES: O=C(CCC1NC(=O)c2c(NC1=O)cccc2)NCCCCCc1nnc2n1cccc2
• InChI: InChI=1S/C23H26N6O3/c30-21(13-12-18-23(32)25-17-9-4-3-8-16(17)22(31)26-18)24-14-6-1-2-10-19-27-28-20-11-5-7-15-29(19)20/h3-5,7-9,11,15,18H,1-2,6,10,12-14H2,(H,24,30)(H,25,32)(H,26,31)
• InChIKey: ORYIXRLEAQRVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-(5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pentyl)propanamide
• IUPAC Traditional name: 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pentyl)propanamide

Database IDs

• PubChem SID: 164282017
• PubChem CID: 71692084

CALCULATED PROPERTIES

• Acid pKa: 12.031941
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3059893
• LogD (pH = 7.4): 1.3072258
• Log P: 1.3072513
• Molar Refractivity: 123.0308 cm^3
• Polarizability: 44.88246 Å^3
• Polar Surface Area: 117.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds