2-{3-[2-(methylsulfanyl)ethyl]-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 692435
• Molecular Formular: C15H19N7O2S
• Molecular Mass: 361.42206
• Monoisotopic Mass: 361.13209388
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)c1nc2n(c(c1)C(C)C)ncn2
• Canonical SMILES: CSCCc1nn(c(n1)c1cc(C(C)C)n2c(n1)ncn2)CC(=O)O
• InChI: InChI=1S/C15H19N7O2S/c1-9(2)11-6-10(18-15-16-8-17-22(11)15)14-19-12(4-5-25-3)20-21(14)7-13(23)24/h6,8-9H,4-5,7H2,1-3H3,(H,23,24)
• InChIKey: VGEBIKZAYWIBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(methylsulfanyl)ethyl]-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: (5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl)acetic acid
• Synonyms: {5-(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6958385
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.6824788
• LogD (pH = 7.4): -0.856501
• Log P: 2.4864914
• Molar Refractivity: 128.3475 cm^3
• Polarizability: 35.945183 Å^3
• Polar Surface Area: 111.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.18
• LOG S: -2.45
• Polar Surface Area: 111.09 Å^2
• Rotatable Bonds: 7