5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 830867
• Molecular Formular: C12H15N5O3S
• Molecular Mass: 309.3442
• Monoisotopic Mass: 309.08956037
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1nc(on1)CN1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C12H15N5O3S/c1-21-5-10-15-11(20-16-10)4-17-3-8-7(13-6-14-8)2-9(17)12(18)19/h6,9H,2-5H2,1H3,(H,13,14)(H,18,19)
• InChIKey: FQHCGCTUYAJDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7018993
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5202342
• LogD (pH = 7.4): -2.719463
• Log P: -1.4414777
• Molar Refractivity: 77.821 cm^3
• Polarizability: 29.240658 Å^3
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.07
• LOG S: -4.78
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 5