N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase ID: 378506
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1nnc2n1CCCC2)C1CC1
• InChI: InChI=1S/C18H22N4OS/c1-24-15-9-5-13(6-10-15)12-22(14-7-8-14)18(23)17-20-19-16-4-2-3-11-21(16)17/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3
• InChIKey: WLXUOHVYCARDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-N-[4-(methylthio)benzyl]-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): 2.4063594
• LogD (pH = 7.4): 2.4064279
• Log P: 2.4064286
• Molar Refractivity: 98.9944 cm^3
• Polarizability: 36.703648 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -3.13
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5