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

• ChemBase ID: 227699
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(c(n(nc1)C)C)NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(Nc1cnn(c1C)C)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C16H17N5O3/c1-9-13(8-17-21(9)2)18-14(22)7-12-16(24)19-11-6-4-3-5-10(11)15(23)20-12/h3-6,8,12H,7H2,1-2H3,(H,18,22)(H,19,24)(H,20,23)/t12-/m1/s1
• InChIKey: RDBOJNFTGVSNFJ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283609
• PubChem CID: 71754822

CALCULATED PROPERTIES

• Acid pKa: 11.654807
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6252082
• LogD (pH = 7.4): 0.6252534
• Log P: 0.62527716
• Molar Refractivity: 101.1967 cm^3
• Polarizability: 32.200592 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds