N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]morpholine-2-carboxamide

• ChemBase ID: 433187
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: n1(nc(cc1C)C)CCNC(=O)C1OCCNC1
• Canonical SMILES: Cc1cc(nn1CCNC(=O)C1CNCCO1)C
• InChI: InChI=1S/C12H20N4O2/c1-9-7-10(2)16(15-9)5-3-14-12(17)11-8-13-4-6-18-11/h7,11,13H,3-6,8H2,1-2H3,(H,14,17)
• InChIKey: PIAWJBQNHMUALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]morpholine-2-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]morpholine-2-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.027774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9408402
• LogD (pH = 7.4): -1.2414229
• Log P: -0.74419343
• Molar Refractivity: 79.0503 cm^3
• Polarizability: 26.278223 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.96
• LOG S: -1.53
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4