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

• ChemBase ID: 226196
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1cn(nc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)C)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C16H17N5O3/c1-21-9-10(8-17-21)18-14(22)7-6-13-16(24)19-12-5-3-2-4-11(12)15(23)20-13/h2-5,8-9,13H,6-7H2,1H3,(H,18,22)(H,19,24)(H,20,23)/t13-/m1/s1
• InChIKey: CNQKTYQPJFKDBS-CYBMUJFWSA-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-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrazol-4-yl)propanamide

Database IDs

• PubChem SID: 164282106
• PubChem CID: 71692163

CALCULATED PROPERTIES

• Acid pKa: 11.624895
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.71435446
• LogD (pH = 7.4): 0.7143522
• Log P: 0.71437705
• Molar Refractivity: 100.802 cm^3
• Polarizability: 32.275547 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