1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-4-yl)ethan-1-one

• ChemBase ID: 662284
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2ccncc2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncn1)Cc1ccncc1
• InChI: InChI=1S/C18H22N8O/c1-24-16(11-26-13-20-12-21-26)22-23-18(24)15-4-8-25(9-5-15)17(27)10-14-2-6-19-7-3-14/h2-3,6-7,12-13,15H,4-5,8-11H2,1H3
• InChIKey: VYUSLKUURUNRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-4-yl)ethanone
• Synonyms: 4-(2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.003465
• LogD (pH = 7.4): -0.89145637
• Log P: -0.8897675
• Molar Refractivity: 113.146 cm^3
• Polarizability: 37.41314 Å^3
• Polar Surface Area: 94.62 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: -1.07
• LOG S: -0.97
• Polar Surface Area: 94.62 Å^2