2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 829396
• Molecular Formular: C12H17N7OS
• Molecular Mass: 307.37468
• Monoisotopic Mass: 307.1215292
• SMILES: n1c(n[nH]c1SCC(=O)N1CCC(c2ncc[nH]2)CC1)N
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C12H17N7OS/c13-11-16-12(18-17-11)21-7-9(20)19-5-1-8(2-6-19)10-14-3-4-15-10/h3-4,8H,1-2,5-7H2,(H,14,15)(H3,13,16,17,18)
• InChIKey: GNUCYQGABPWAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 5-({2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}thio)-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.433606
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9336935
• LogD (pH = 7.4): -0.21069191
• Log P: -0.16540681
• Molar Refractivity: 82.8376 cm^3
• Polarizability: 30.314205 Å^3
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.41
• LOG S: -2.4
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 4