5-(1H-1,3-benzodiazol-6-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 644401
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: c1(c2cc3[nH]cnc3cc2)c2c(CNCC2)ccc1
• Canonical SMILES: N1CCc2c(C1)cccc2c1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C16H15N3/c1-2-12-9-17-7-6-14(12)13(3-1)11-4-5-15-16(8-11)19-10-18-15/h1-5,8,10,17H,6-7,9H2,(H,18,19)
• InChIKey: HSVIBHJTUVUMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-6-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(3H-1,3-benzodiazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(1H-benzimidazol-6-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.100932
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0322402
• LogD (pH = 7.4): 0.48113024
• Log P: 2.5049667
• Molar Refractivity: 76.6623 cm^3
• Polarizability: 32.01088 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.33
• LOG S: -2.0
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1