4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 441321
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H33N5O/c1-24-11-12-25(15-20(24)8-7-18(26)21-10-9-20)14-17-13-22-23-19(17)16-5-3-2-4-6-16/h13,16H,2-12,14-15H2,1H3,(H,21,26)(H,22,23)
• InChIKey: ANRMGHWCOULHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5919735
• LogD (pH = 7.4): 0.010211142
• Log P: 1.6031798
• Molar Refractivity: 104.846 cm^3
• Polarizability: 40.43347 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.54
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3