2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 830331
• Molecular Formular: C13H13N3O2S
• Molecular Mass: 275.32622
• Monoisotopic Mass: 275.07284767
• SMILES: c1(C(=O)N2Cc3c(C(C2)O)cccc3)c(nns1)C
• Canonical SMILES: OC1CN(Cc2c1cccc2)C(=O)c1snnc1C
• InChI: InChI=1S/C13H13N3O2S/c1-8-12(19-15-14-8)13(18)16-6-9-4-2-3-5-10(9)11(17)7-16/h2-5,11,17H,6-7H2,1H3
• InChIKey: GULHGQLREIGFRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.033998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9691507
• LogD (pH = 7.4): 0.96915084
• Log P: 0.9691509
• Molar Refractivity: 72.7331 cm^3
• Polarizability: 26.933271 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.02
• LOG S: -2.57
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 1