2-{5-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 766904
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: n1(c(nc(n1)CCSC)c1cc2ncn(c2cc1)CCO)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc2c(c1)ncn2CCO)CC(=O)O
• InChI: InChI=1S/C16H19N5O3S/c1-25-7-4-14-18-16(21(19-14)9-15(23)24)11-2-3-13-12(8-11)17-10-20(13)5-6-22/h2-3,8,10,22H,4-7,9H2,1H3,(H,23,24)
• InChIKey: IYWYWWIPKGDCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[1-(2-hydroxyethyl)-1,3-benzodiazol-5-yl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {5-[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.787388
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.07836893
• LogD (pH = 7.4): -1.4564217
• Log P: 0.30178657
• Molar Refractivity: 117.1268 cm^3
• Polarizability: 37.77185 Å^3
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.14
• LOG S: -2.41
• Polar Surface Area: 106.06 Å^2
• Rotatable Bonds: 8