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

• ChemBase ID: 494324
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)c1cc(n3nccc3)ccc1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N5O3/c1-2-23-18(27)21-17(26)19(23)7-11-22(12-8-19)16(25)14-5-3-6-15(13-14)24-10-4-9-20-24/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H,21,26,27)
• InChIKey: DQNYVVPEIRZMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.453819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55204207
• LogD (pH = 7.4): 0.55172426
• Log P: 0.5521041
• Molar Refractivity: 99.4857 cm^3
• Polarizability: 37.803642 Å^3
• Polar Surface Area: 87.54 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: 0.29
• LOG S: -3.44
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3