9-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 677092
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC2(CC1)CCNCC2)C(C)C
• InChI: InChI=1S/C19H32N4O/c1-4-23-17(14-16(21-23)15(2)3)18(24)22-12-5-6-19(9-13-22)7-10-20-11-8-19/h14-15,20H,4-13H2,1-3H3
• InChIKey: SCIDPMZRXRJTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1381581
• LogD (pH = 7.4): -0.6649341
• Log P: 2.0928564
• Molar Refractivity: 109.2491 cm^3
• Polarizability: 37.506096 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.25
• LOG S: -2.69
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3