1-[2-(dimethylamino)ethyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 691687
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: N1(C(=O)CC(C(=O)NCc2n[nH]c(c2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1n[nH]c(c1)C)C
• InChI: InChI=1S/C14H23N5O2/c1-10-6-12(17-16-10)8-15-14(21)11-7-13(20)19(9-11)5-4-18(2)3/h6,11H,4-5,7-9H2,1-3H3,(H,15,21)(H,16,17)
• InChIKey: DSBHYXKAQRGXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.980452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0870533
• LogD (pH = 7.4): -2.3315768
• Log P: -1.232213
• Molar Refractivity: 80.906 cm^3
• Polarizability: 30.560198 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.32
• LOG S: -1.52
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6