3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase ID: 419487
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CCc1n[nH]c(c1C)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CCc1n[nH]c(c1C)C)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-4-26-10-7-17-19(22-13-21-17)20(26)8-11-25(12-9-20)18(27)6-5-16-14(2)15(3)23-24-16/h13H,4-12H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: HJXHZRNVGPINIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• Synonyms: 1'-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.954699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3724575
• LogD (pH = 7.4): 0.11693958
• Log P: 0.6174793
• Molar Refractivity: 107.6189 cm^3
• Polarizability: 40.369793 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.33
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4