5-(2-methylpropyl)-1'-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 424911
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cn(nc1)C(C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cnn(c1)C(C)C)nc[nH]2)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)12-26-8-5-18-19(23-14-22-18)21(26)6-9-25(10-7-21)20(28)17-11-24-27(13-17)16(3)4/h11,13-16H,5-10,12H2,1-4H3,(H,22,23)
• InChIKey: NARXGLBUBHMULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1'-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(1-isopropylpyrazole-4-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-isobutyl-1'-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.100835
• LogD (pH = 7.4): 0.46769938
• Log P: 1.3904009
• Molar Refractivity: 122.5784 cm^3
• Polarizability: 42.075935 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -3.08
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4