2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 323632
• Molecular Formular: C13H21N9OS
• Molecular Mass: 351.43054
• Monoisotopic Mass: 351.15897734
• SMILES: n1(c(nnn1)N)CC(=O)N1CCC(Cc2n(c(nn2)SC)C)CC1
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C13H21N9OS/c1-20-10(15-17-13(20)24-2)7-9-3-5-21(6-4-9)11(23)8-22-12(14)16-18-19-22/h9H,3-8H2,1-2H3,(H2,14,16,19)
• InChIKey: ADSWBMOJWUWAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.289204
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6353303
• LogD (pH = 7.4): -0.6349859
• Log P: -0.6349815
• Molar Refractivity: 106.5204 cm^3
• Polarizability: 33.995384 Å^3
• Polar Surface Area: 120.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.1
• LOG S: -2.13
• Polar Surface Area: 120.64 Å^2
• Rotatable Bonds: 5