2-[5-(isoquinolin-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 375932
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c1(nc(nn1CCO)C)c1c2c(cncc2)ccc1
• Canonical SMILES: OCCn1nc(nc1c1cccc2c1ccnc2)C
• InChI: InChI=1S/C14H14N4O/c1-10-16-14(18(17-10)7-8-19)13-4-2-3-11-9-15-6-5-12(11)13/h2-6,9,19H,7-8H2,1H3
• InChIKey: UUXMJODXMZEOHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(isoquinolin-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(isoquinolin-5-yl)-3-methyl-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-(5-isoquinolin-5-yl-3-methyl-1H-1,2,4-triazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2598889
• LogD (pH = 7.4): 1.3109558
• Log P: 1.3116567
• Molar Refractivity: 94.4471 cm^3
• Polarizability: 29.132095 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -1.86
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3