1-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}piperidin-3-amine

• ChemBase ID: 445862
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: c12n(ccc(C(=O)N3CC(N)CCC3)c1)cnn2
• Canonical SMILES: NC1CCCN(C1)C(=O)c1ccn2c(c1)nnc2
• InChI: InChI=1S/C12H15N5O/c13-10-2-1-4-16(7-10)12(18)9-3-5-17-8-14-15-11(17)6-9/h3,5-6,8,10H,1-2,4,7,13H2
• InChIKey: LHDAFIALKDKZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}piperidin-3-amine
• IUPAC Traditional name: 1-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}piperidin-3-amine
• Synonyms: 1-([1,2,4]triazolo[4,3-a]pyridin-7-ylcarbonyl)piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.214013
• LogD (pH = 7.4): -3.2121377
• Log P: -1.2343291
• Molar Refractivity: 70.1854 cm^3
• Polarizability: 25.270418 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.44
• LOG S: -1.07
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 1