2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

• ChemBase ID: 398254
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c12n(c(cn1)CC(=O)N[C@@H]1CC[C@@H](n3cnnc3)CC1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H22N6O/c1-13-3-2-8-24-16(10-19-18(13)24)9-17(25)22-14-4-6-15(7-5-14)23-11-20-21-12-23/h2-3,8,10-12,14-15H,4-7,9H2,1H3,(H,22,25)/t14-,15-
• InChIKey: ZLNCPHUKDCNGRA-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide
• IUPAC Traditional name: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• Synonyms: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.234608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49798667
• LogD (pH = 7.4): 0.24527453
• Log P: 0.29658294
• Molar Refractivity: 97.4297 cm^3
• Polarizability: 35.721878 Å^3
• Polar Surface Area: 77.11 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: 0.34
• LOG S: -3.27
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 4