3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide

• ChemBase ID: 698720
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)NC2CC(=O)N(C2)C)ccc1
• Canonical SMILES: O=C1CC(CN1C)NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H22N4O2/c1-12-7-13(2)22(20-12)10-14-5-4-6-15(8-14)18(24)19-16-9-17(23)21(3)11-16/h4-8,16H,9-11H2,1-3H3,(H,19,24)
• InChIKey: GBPBCGKTOIGEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
• Synonyms: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1-methyl-5-oxo-3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7717064
• LogD (pH = 7.4): 0.7744396
• Log P: 0.77447456
• Molar Refractivity: 103.3911 cm^3
• Polarizability: 34.544636 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.65
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4