1-(1H-indazol-6-yl)-4-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperazin-2-one

• ChemBase ID: 337021
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n12c(nc(c1)CN1CC(=O)N(c3cc4[nH]ncc4cc3)CC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1CCN(C(=O)C1)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C20H20N6O/c1-14-2-5-19-22-16(12-25(19)10-14)11-24-6-7-26(20(27)13-24)17-4-3-15-9-21-23-18(15)8-17/h2-5,8-10,12H,6-7,11,13H2,1H3,(H,21,23)
• InChIKey: BQZMHGBPTKHARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-6-yl)-4-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperazin-2-one
• IUPAC Traditional name: 1-(1H-indazol-6-yl)-4-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperazin-2-one
• Synonyms: 1-(1H-indazol-6-yl)-4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.857576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45137727
• LogD (pH = 7.4): 1.1947538
• Log P: 1.2237277
• Molar Refractivity: 104.522 cm^3
• Polarizability: 40.154255 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -4.49
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 3