2-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 653433
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2ccc(o2)Sc2nncn2C)Cc2c1cccc2
• InChI: InChI=1S/C17H18N4O2S/c1-20-11-18-19-17(20)24-16-7-6-13(23-16)9-21-8-12-4-2-3-5-14(12)15(22)10-21/h2-7,11,15,22H,8-10H2,1H3
• InChIKey: DNOZDJATBJORMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6225761
• LogD (pH = 7.4): 1.8329104
• Log P: 1.9272996
• Molar Refractivity: 95.5997 cm^3
• Polarizability: 35.929028 Å^3
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -2.04
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 4