3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(4H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 227389
• Molecular Formular: C14H14N6O3
• Molecular Mass: 314.29936
• Monoisotopic Mass: 314.11273834
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1[nH]cnn1
• Canonical SMILES: O=C(Nc1nnc[nH]1)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C14H14N6O3/c21-11(19-14-15-7-16-20-14)6-5-10-13(23)17-9-4-2-1-3-8(9)12(22)18-10/h1-4,7,10H,5-6H2,(H,17,23)(H,18,22)(H2,15,16,19,20,21)/t10-/m1/s1
• InChIKey: NSFDJCIKKNFVGG-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(4H-1,2,4-triazol-3-yl)propanamide
• IUPAC Traditional name: 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4H-1,2,4-triazol-3-yl)propanamide

Database IDs

• PubChem SID: 164283299
• PubChem CID: 51697232

CALCULATED PROPERTIES

• Acid pKa: 8.384928
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.10881688
• LogD (pH = 7.4): -0.14665972
• Log P: -0.10815468
• Molar Refractivity: 84.5429 cm^3
• Polarizability: 29.70609 Å^3
• Polar Surface Area: 128.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds