(3R)-3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 688979
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: n1c([nH]nc1C1CCOCC1)[C@@H]1NCc2c(C1)cccc2
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C16H20N4O/c1-2-4-13-10-17-14(9-12(13)3-1)16-18-15(19-20-16)11-5-7-21-8-6-11/h1-4,11,14,17H,5-10H2,(H,18,19,20)/t14-/m1/s1
• InChIKey: ZLNNQLNEZFEGAK-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (3R)-3-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: (3R)-3-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.699785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85229343
• LogD (pH = 7.4): 1.8131527
• Log P: 1.8173087
• Molar Refractivity: 82.5371 cm^3
• Polarizability: 31.176947 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -0.85
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2