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

• ChemBase ID: 425668
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: n1nc(cn1C1CCN(C(=O)CCn2ncnc2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccn1)CCn1cncn1
• InChI: InChI=1S/C17H20N8O/c26-17(6-10-24-13-18-12-20-24)23-8-4-14(5-9-23)25-11-16(21-22-25)15-3-1-2-7-19-15/h1-3,7,11-14H,4-6,8-10H2
• InChIKey: ISVRMXWSOOCONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 2-(1-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.12786216
• LogD (pH = 7.4): 0.12810893
• Log P: 0.12811208
• Molar Refractivity: 117.5518 cm^3
• Polarizability: 37.067287 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.62
• LOG S: -2.55
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 5