5-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 374280
• Molecular Formular: C19H19N3
• Molecular Mass: 289.37426
• Monoisotopic Mass: 289.15789762
• SMILES: c1(cn(nc1)Cc1ccccc1)c1c2c(CNCC2)ccc1
• Canonical SMILES: c1ccc(cc1)Cn1ncc(c1)c1cccc2c1CCNC2
• InChI: InChI=1S/C19H19N3/c1-2-5-15(6-3-1)13-22-14-17(12-21-22)18-8-4-7-16-11-20-10-9-19(16)18/h1-8,12,14,20H,9-11,13H2
• InChIKey: RPLHMQGZSHMZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(1-benzylpyrazol-4-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21375273
• LogD (pH = 7.4): 1.3833011
• Log P: 3.3710418
• Molar Refractivity: 101.2678 cm^3
• Polarizability: 35.79066 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -2.8
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3