3-(4-chloro-1H-pyrazole-3-carbonyl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 636049
• Molecular Formular: C13H19ClN4O
• Molecular Mass: 282.76916
• Monoisotopic Mass: 282.12473893
• SMILES: c1(C(=O)N2CCC3(CC2)CCNCC3)c(c[nH]n1)Cl
• Canonical SMILES: O=C(c1n[nH]cc1Cl)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C13H19ClN4O/c14-10-9-16-17-11(10)12(19)18-7-3-13(4-8-18)1-5-15-6-2-13/h9,15H,1-8H2,(H,16,17)
• InChIKey: SQBUJRRXNQCLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazole-3-carbonyl)-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-(4-chloro-1H-pyrazole-3-carbonyl)-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.911064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3680542
• LogD (pH = 7.4): -1.893236
• Log P: 0.12789086
• Molar Refractivity: 75.4459 cm^3
• Polarizability: 28.577705 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.42
• LOG S: -1.62
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1