3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 679135
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C13H19N5O2/c1-17-9-10(8-15-17)2-7-18-11(19)13(16-12(18)20)3-5-14-6-4-13/h8-9,14H,2-7H2,1H3,(H,16,20)
• InChIKey: FRMRSAQSCQVYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.401789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.133073
• LogD (pH = 7.4): -3.4355333
• Log P: -1.1388829
• Molar Refractivity: 84.41 cm^3
• Polarizability: 28.010908 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.5
• LOG S: -2.11
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3