8-(1-methyl-1H-pyrazole-5-carbonyl)-2-(2-methylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 721707
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(C(=O)N2CCC3(N=C(NC3=O)CC(C)C)CC2)n(ncc1)C
• Canonical SMILES: CC(CC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C16H23N5O2/c1-11(2)10-13-18-15(23)16(19-13)5-8-21(9-6-16)14(22)12-4-7-17-20(12)3/h4,7,11H,5-6,8-10H2,1-3H3,(H,18,19,23)
• InChIKey: FFAGQJLDALMGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-methyl-1H-pyrazole-5-carbonyl)-2-(2-methylpropyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(2-methylpropyl)-8-(2-methylpyrazole-3-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-isobutyl-8-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0053348118
• LogD (pH = 7.4): 0.011908361
• Log P: 0.011993421
• Molar Refractivity: 97.4165 cm^3
• Polarizability: 32.522026 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -2.0
• LOG S: -1.11
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 3