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

• ChemBase ID: 226398
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: n1(nc(c(c1C)NC(=O)CC[C@H]1NC(=O)c2c(NC1=O)cccc2)C)C(C)C
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C(C)C)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H25N5O3/c1-11(2)25-13(4)18(12(3)24-25)23-17(26)10-9-16-20(28)21-15-8-6-5-7-14(15)19(27)22-16/h5-8,11,16H,9-10H2,1-4H3,(H,21,28)(H,22,27)(H,23,26)/t16-/m1/s1
• InChIKey: VNVZHXZKHAFGET-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282308
• PubChem CID: 71692339

CALCULATED PROPERTIES

• Acid pKa: 11.617464
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.818032
• LogD (pH = 7.4): 1.8186582
• Log P: 1.8186915
• Molar Refractivity: 119.7106 cm^3
• Polarizability: 39.449192 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds