1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 450140
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H22N6O/c1-20-11-12-23-16(20)15(13-19-23)17(24)22-9-3-2-5-14(22)6-10-21-8-4-7-18-21/h4,7-8,11-14H,2-3,5-6,9-10H2,1H3
• InChIKey: LXPJQVTXDQPAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-methyl-7-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)-1H-imidazo[1,2-b]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5828717
• LogD (pH = 7.4): 1.5830063
• Log P: 1.583008
• Molar Refractivity: 113.1931 cm^3
• Polarizability: 34.171425 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.27
• LOG S: -2.66
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4