N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase ID: 695622
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H22N6O2/c1-22-8-9-24-18(22)15(11-21-24)17(26)20-10-13-4-2-6-19-16(13)23-7-3-5-14(25)12-23/h2,4,6,8-9,11,14,25H,3,5,7,10,12H2,1H3,(H,20,26)
• InChIKey: GXQKOAUEDOIELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• Synonyms: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.17074
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46463427
• LogD (pH = 7.4): 1.1214039
• Log P: 1.1444227
• Molar Refractivity: 109.3277 cm^3
• Polarizability: 36.396027 Å^3
• Polar Surface Area: 87.69 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: -0.4
• LOG S: -2.75
• Polar Surface Area: 87.69 Å^2
• Rotatable Bonds: 4