3-[4-(1H-pyrazol-5-yl)benzoyl]-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 695487
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: C(=O)(N1CCC2(CC1)CCNCC2)c1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccn[nH]1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H24N4O/c24-18(16-3-1-15(2-4-16)17-5-10-21-22-17)23-13-8-19(9-14-23)6-11-20-12-7-19/h1-5,10,20H,6-9,11-14H2,(H,21,22)
• InChIKey: WBRJODVWFKPRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-pyrazol-5-yl)benzoyl]-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-[4-(2H-pyrazol-3-yl)benzoyl]-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-[4-(1H-pyrazol-5-yl)benzoyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.792904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7909492
• LogD (pH = 7.4): -1.3174452
• Log P: 1.2911521
• Molar Refractivity: 96.0268 cm^3
• Polarizability: 37.56648 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.96
• LOG S: -2.39
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2