5-butyl-1'-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 859016
• Molecular Formular: C21H34N6
• Molecular Mass: 370.53486
• Monoisotopic Mass: 370.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1cn(nc1)C(C)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1cnn(c1)C(C)C)nc[nH]2
• InChI: InChI=1S/C21H34N6/c1-4-5-9-26-10-6-19-20(23-16-22-19)21(26)7-11-25(12-8-21)14-18-13-24-27(15-18)17(2)3/h13,15-17H,4-12,14H2,1-3H3,(H,22,23)
• InChIKey: SAYSAPMOXBOJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-1'-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-butyl-1'-[(1-isopropylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-butyl-1'-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5721971
• LogD (pH = 7.4): 1.1162612
• Log P: 2.1134012
• Molar Refractivity: 122.3787 cm^3
• Polarizability: 42.60148 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -2.51
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6