2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-1-one

• ChemBase ID: 856327
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)C(n2c(ncc2)C(C)C)C)CC1
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C20H26N6O/c1-14(2)18-21-9-13-25(18)15(3)20(27)24-11-7-16(8-12-24)19-23-22-17-6-4-5-10-26(17)19/h4-6,9-10,13-16H,7-8,11-12H2,1-3H3
• InChIKey: ADVANKBVAXDXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-1-one
• Synonyms: 3-{1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-piperidinyl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3999376
• LogD (pH = 7.4): 1.2182019
• Log P: 1.3508146
• Molar Refractivity: 106.0772 cm^3
• Polarizability: 39.476543 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -3.55
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 4