2-[4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethan-1-amine

• ChemBase ID: 411332
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(c2n3c(nn2)cccc3)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C16H20N8O/c17-6-9-23-11-13(18-21-23)16(25)22-7-3-4-12(10-22)15-20-19-14-5-1-2-8-24(14)15/h1-2,5,8,11-12H,3-4,6-7,9-10,17H2
• InChIKey: CLXZNKBPRYPGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethanamine
• Synonyms: (2-{4-[(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.718562
• LogD (pH = 7.4): -2.890638
• Log P: -0.7183847
• Molar Refractivity: 105.9455 cm^3
• Polarizability: 34.4345 Å^3
• Polar Surface Area: 107.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.49
• LOG S: -1.72
• Polar Surface Area: 107.23 Å^2
• Rotatable Bonds: 4