2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase ID: 588802
• Molecular Formular: C15H16FN5OS
• Molecular Mass: 333.3838432
• Monoisotopic Mass: 333.10595938
• SMILES: n1c(n[nH]c1SCC(=O)N1CC=C(c2ccc(cc2)F)CC1)N
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C15H16FN5OS/c16-12-3-1-10(2-4-12)11-5-7-21(8-6-11)13(22)9-23-15-18-14(17)19-20-15/h1-5H,6-9H2,(H3,17,18,19,20)
• InChIKey: LYKIBWIHGUOZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• Synonyms: 5-({2-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}thio)-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8632178
• LogD (pH = 7.4): 1.8632106
• Log P: 1.8632487
• Molar Refractivity: 91.3439 cm^3
• Polarizability: 32.9667 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.0
• LOG S: -3.96
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4