2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 724165
• Molecular Formular: C17H17N5
• Molecular Mass: 291.35038
• Monoisotopic Mass: 291.14839557
• SMILES: n1nc([nH]n1)c1c(CN2Cc3c(CC2)cccc3)cccc1
• Canonical SMILES: c1ccc(c(c1)CN1CCc2c(C1)cccc2)c1[nH]nnn1
• InChI: InChI=1S/C17H17N5/c1-2-6-14-11-22(10-9-13(14)5-1)12-15-7-3-4-8-16(15)17-18-20-21-19-17/h1-8H,9-12H2,(H,18,19,20,21)
• InChIKey: MQWJYPIOCAPINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[2-(1H-tetrazol-5-yl)benzyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2457166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9391455
• LogD (pH = 7.4): 1.107213
• Log P: 0.9610684
• Molar Refractivity: 99.8851 cm^3
• Polarizability: 33.35307 Å^3
• Polar Surface Area: 57.7 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: 2.58
• LOG S: -2.52
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3