1-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 369549
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)Cn1nccc1)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)Cn1cccn1)nc[nH]2)C
• InChI: InChI=1S/C20H28N6O/c1-16(2)4-10-25-11-5-17-19(22-15-21-17)20(25)6-12-24(13-7-20)18(27)14-26-9-3-8-23-26/h3-4,8-9,15H,5-7,10-14H2,1-2H3,(H,21,22)
• InChIKey: NVPKDAXNCUNRKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(pyrazol-1-yl)ethanone
• Synonyms: 5-(3-methylbut-2-en-1-yl)-1'-(1H-pyrazol-1-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2132343
• LogD (pH = 7.4): 0.19783136
• Log P: 0.5543612
• Molar Refractivity: 117.6134 cm^3
• Polarizability: 40.28251 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: 1.63
• LOG S: -3.28
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4