5-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 856394
• Molecular Formular: C16H15N5
• Molecular Mass: 277.3238
• Monoisotopic Mass: 277.13274551
• SMILES: c1(n(nnn1)c1ccccc1)c1c2c(CNCC2)ccc1
• Canonical SMILES: c1ccc(cc1)n1nnnc1c1cccc2c1CCNC2
• InChI: InChI=1S/C16H15N5/c1-2-6-13(7-3-1)21-16(18-19-20-21)15-8-4-5-12-11-17-10-9-14(12)15/h1-8,17H,9-11H2
• InChIKey: MVSPHRHTNBPNCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(1-phenyl-1H-tetrazol-5-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5068687
• LogD (pH = 7.4): 0.72737354
• Log P: 2.6336777
• Molar Refractivity: 94.6521 cm^3
• Polarizability: 32.200752 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -2.59
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2