2-{5-[(1S,2R)-2-(methylcarbamoyl)cyclohexyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 508037
• Molecular Formular: C15H24N4O3S
• Molecular Mass: 340.44106
• Monoisotopic Mass: 340.15691165
• SMILES: n1(c(nc(n1)CCSC)[C@@H]1[C@H](C(=O)NC)CCCC1)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)[C@H]1CCCC[C@H]1C(=O)NC)CC(=O)O
• InChI: InChI=1S/C15H24N4O3S/c1-16-15(22)11-6-4-3-5-10(11)14-17-12(7-8-23-2)18-19(14)9-13(20)21/h10-11H,3-9H2,1-2H3,(H,16,22)(H,20,21)/t10-,11+/m0/s1
• InChIKey: YQRIDPVSBNTAOJ-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(1S,2R)-2-(methylcarbamoyl)cyclohexyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[(1S,2R)-2-(methylcarbamoyl)cyclohexyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {5-{(1S*,2R*)-2-[(methylamino)carbonyl]cyclohexyl}-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8977902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.037576813
• LogD (pH = 7.4): -1.6710955
• Log P: 1.5740978
• Molar Refractivity: 100.5274 cm^3
• Polarizability: 34.24072 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -3.25
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 7