3-methyl-3-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-2H,3H-imidazo[1,2-a]pyridin-2-one

• ChemBase ID: 315394
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C1(n2c(=NC1=O)cccc2)(CC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)CC1(C)C(=O)N=c2n1cccc2
• InChI: InChI=1S/C21H27N5O2/c1-14(2)16-12-17(24-23-16)15-7-10-25(11-8-15)19(27)13-21(3)20(28)22-18-6-4-5-9-26(18)21/h4-6,9,12,14-15H,7-8,10-11,13H2,1-3H3,(H,23,24)
• InChIKey: YGIJFSXKHLIZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-2H,3H-imidazo[1,2-a]pyridin-2-one
• IUPAC Traditional name: 3-{2-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-methylimidazo[1,2-a]pyridin-2-one
• Synonyms: 3-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-3-methylimidazo[1,2-a]pyridin-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7360525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.289979
• LogD (pH = 7.4): 1.2907641
• Log P: 1.2907741
• Molar Refractivity: 109.2825 cm^3
• Polarizability: 40.689938 Å^3
• Polar Surface Area: 81.66 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: 1.81
• LOG S: -3.53
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4