3,7-dimethyl-11-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 327233
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)cc(n[nH]1)C(C)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H31N5O/c1-14(2)15-12-16(20-19-15)17(24)23-9-5-8-22(4)18(13-23)6-10-21(3)11-7-18/h12,14H,5-11,13H2,1-4H3,(H,19,20)
• InChIKey: MMGZTUOVMNUJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-11-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-(5-isopropyl-2H-pyrazole-3-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.828911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7751143
• LogD (pH = 7.4): -1.1211216
• Log P: 0.25965434
• Molar Refractivity: 98.5438 cm^3
• Polarizability: 37.273182 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.41
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2