4-(4-chlorophenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide

• ChemBase ID: 739824
• Molecular Formular: C17H21ClN4O
• Molecular Mass: 332.82784
• Monoisotopic Mass: 332.14038899
• SMILES: n12c(nnc1CCCC2)CNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1nnc2n1CCCC2)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O/c18-14-9-7-13(8-10-14)4-3-6-17(23)19-12-16-21-20-15-5-1-2-11-22(15)16/h7-10H,1-6,11-12H2,(H,19,23)
• InChIKey: QUDGOKYJNYHOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide
• Synonyms: 4-(4-chlorophenyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.818579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2575572
• LogD (pH = 7.4): 2.2579336
• Log P: 2.2579398
• Molar Refractivity: 92.0356 cm^3
• Polarizability: 34.630215 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.48
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6