(2S)-N2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 598706
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: N1(C(=O)N)[C@H](C(=O)NCCn2nc(cc2C)C)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)NCCn1nc(cc1C)C
• InChI: InChI=1S/C13H21N5O2/c1-9-8-10(2)18(16-9)7-5-15-12(19)11-4-3-6-17(11)13(14)20/h8,11H,3-7H2,1-2H3,(H2,14,20)(H,15,19)/t11-/m0/s1
• InChIKey: HWTZLERVFMQRPP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.954177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.84647816
• LogD (pH = 7.4): -0.84353644
• Log P: -0.84349877
• Molar Refractivity: 85.7594 cm^3
• Polarizability: 28.277353 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.6
• LOG S: -1.18
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4