N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase ID: 626716
• Molecular Formular: C17H28N4OS
• Molecular Mass: 336.49542
• Monoisotopic Mass: 336.19838254
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)c1nnc2n1CCCC2)C1CCCCC1
• InChI: InChI=1S/C17H28N4OS/c1-2-23-13-12-20(14-8-4-3-5-9-14)17(22)16-19-18-15-10-6-7-11-21(15)16/h14H,2-13H2,1H3
• InChIKey: BHRUTJPQZQTMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• Synonyms: N-cyclohexyl-N-[2-(ethylthio)ethyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.432774
• LogD (pH = 7.4): 2.4328427
• Log P: 2.4328434
• Molar Refractivity: 97.3496 cm^3
• Polarizability: 36.34512 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -3.55
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6