7-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 496957
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC2(C1)CC(=O)NC2=O)C
• InChI: InChI=1S/C16H22N4O4/c1-3-24-7-6-20-12(8-11(2)18-20)14(22)19-5-4-16(10-19)9-13(21)17-15(16)23/h8H,3-7,9-10H2,1-2H3,(H,17,21,23)
• InChIKey: YFQKQDAIOQKLBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0700127
• LogD (pH = 7.4): -1.0707331
• Log P: -1.0698959
• Molar Refractivity: 97.233 cm^3
• Polarizability: 32.557896 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.63
• LOG S: -2.8
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5