N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxamide

• ChemBase ID: 599586
• Molecular Formular: C14H16N8O
• Molecular Mass: 312.32984
• Monoisotopic Mass: 312.14470717
• SMILES: n12c(C(=O)N[C@H]3CC[C@H](n4cnnc4)CC3)cccc2nnn1
• Canonical SMILES: O=C(c1cccc2n1nnn2)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C14H16N8O/c23-14(12-2-1-3-13-18-19-20-22(12)13)17-10-4-6-11(7-5-10)21-8-15-16-9-21/h1-3,8-11H,4-7H2,(H,17,23)/t10-,11-
• InChIKey: LQECUIMQMSTBAP-XYPYZODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxamide
• IUPAC Traditional name: N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxamide
• Synonyms: N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]tetrazolo[1,5-a]pyridine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173011
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15388282
• LogD (pH = 7.4): -0.15362403
• Log P: -0.15362066
• Molar Refractivity: 96.5515 cm^3
• Polarizability: 30.242428 Å^3
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.83
• LOG S: -2.08
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 3