N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 726308
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(N(CC1NC(=O)CC1)C(C)C)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1cccc(c1)c1c[nH]nc1)C(C)C
• InChI: InChI=1S/C18H22N4O2/c1-12(2)22(11-16-6-7-17(23)21-16)18(24)14-5-3-4-13(8-14)15-9-19-20-10-15/h3-5,8-10,12,16H,6-7,11H2,1-2H3,(H,19,20)(H,21,23)
• InChIKey: DWGRQWBLWYSGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-3-(1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide
• Synonyms: N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.049356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3045805
• LogD (pH = 7.4): 1.3046622
• Log P: 1.3046634
• Molar Refractivity: 92.8799 cm^3
• Polarizability: 36.12589 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.4
• LOG S: -2.55
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5