7-[(3-methylphenyl)methyl]-2-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 485245
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)cn(nc1)C(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H32N4O/c1-18(2)27-15-21(13-24-27)22(28)26-11-9-23(17-26)8-5-10-25(16-23)14-20-7-4-6-19(3)12-20/h4,6-7,12-13,15,18H,5,8-11,14,16-17H2,1-3H3
• InChIKey: IDNLAZILLZUVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylphenyl)methyl]-2-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(1-isopropylpyrazole-4-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07237513
• LogD (pH = 7.4): 1.6793681
• Log P: 3.2581582
• Molar Refractivity: 125.436 cm^3
• Polarizability: 43.421253 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -5.0
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3