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

• ChemBase ID: 225902
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(c(n(nc1C)C)C)NC(=O)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C18H21N5O3/c1-10-16(11(2)23(3)22-10)21-15(24)9-8-14-18(26)19-13-7-5-4-6-12(13)17(25)20-14/h4-7,14H,8-9H2,1-3H3,(H,19,26)(H,20,25)(H,21,24)/t14-/m1/s1
• InChIKey: COXVVTURZVPJIO-CQSZACIVSA-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-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(trimethylpyrazol-4-yl)propanamide

Database IDs

• PubChem SID: 164281812
• PubChem CID: 71691913

CALCULATED PROPERTIES

• Acid pKa: 11.620424
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0445559
• LogD (pH = 7.4): 1.0452743
• Log P: 1.0453086
• Molar Refractivity: 110.5432 cm^3
• Polarizability: 35.784233 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds