2-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 831742
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(C(=O)N2C(C(=O)O)CC3(C2)CCNCC3)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC2(CC1C(=O)O)CCNCC2)C(C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-22-14(9-13(20-22)12(2)3)16(23)21-11-18(5-7-19-8-6-18)10-15(21)17(24)25/h9,12,15,19H,4-8,10-11H2,1-3H3,(H,24,25)
• InChIKey: IQDXJSKEBWGMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.565563
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.426076
• LogD (pH = 7.4): -1.4228694
• Log P: -1.4223858
• Molar Refractivity: 105.723 cm^3
• Polarizability: 36.221207 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.48
• LOG S: -2.64
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4