9-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 746277
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C22H31N5O/c1-4-17-5-7-18(8-6-17)19-15-20(24-23-19)21(28)27-11-9-22(10-12-27)16-25(2)13-14-26(22)3/h5-8,15H,4,9-14,16H2,1-3H3,(H,23,24)
• InChIKey: PINFRCMDDSWNJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 9-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 9-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.546873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90990585
• LogD (pH = 7.4): 0.69191885
• Log P: 1.8538288
• Molar Refractivity: 114.2919 cm^3
• Polarizability: 44.560715 Å^3
• Polar Surface Area: 55.47 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: 1.25
• LOG S: -3.05
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3