2-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 330363
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(C(=O)N2CC3(CC2)CNCCC3)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C19H24N4O2/c1-25-15-5-2-4-14(10-15)16-11-17(22-21-16)18(24)23-9-7-19(13-23)6-3-8-20-12-19/h2,4-5,10-11,20H,3,6-9,12-13H2,1H3,(H,21,22)
• InChIKey: FIEUYDYANHCTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.266457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6869944
• LogD (pH = 7.4): -1.0439962
• Log P: 0.5030651
• Molar Refractivity: 97.209 cm^3
• Polarizability: 38.245033 Å^3
• Polar Surface Area: 70.25 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: 0.54
• LOG S: -2.14
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3