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

• ChemBase ID: 226097
• Molecular Formular: C19H18N6O3
• Molecular Mass: 378.38462
• Monoisotopic Mass: 378.14403847
• SMILES: n12c(nnc1cccc2)CNC(=O)CCC1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(NCc1nnc2n1cccc2)CCC1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H18N6O3/c26-17(20-11-16-24-23-15-7-3-4-10-25(15)16)9-8-14-19(28)21-13-6-2-1-5-12(13)18(27)22-14/h1-7,10,14H,8-9,11H2,(H,20,26)(H,21,28)(H,22,27)
• InChIKey: UOMVPXGOPAXKKY-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-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• IUPAC Traditional name: 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide

Database IDs

• PubChem SID: 164282007
• PubChem CID: 71692075

CALCULATED PROPERTIES

• Acid pKa: 11.989108
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.10767526
• LogD (pH = 7.4): -0.10757194
• Log P: -0.10755993
• Molar Refractivity: 104.3744 cm^3
• Polarizability: 37.624763 Å^3
• Polar Surface Area: 117.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds