2-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 749638
• Molecular Formular: C21H23N3
• Molecular Mass: 317.42742
• Monoisotopic Mass: 317.18919775
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3/c1-15-7-8-18(11-16(15)2)21-20(12-22-23-21)14-24-10-9-17-5-3-4-6-19(17)13-24/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: UTBZJKFRIFPHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508132
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7814462
• LogD (pH = 7.4): 4.5086174
• Log P: 5.0431066
• Molar Refractivity: 101.0569 cm^3
• Polarizability: 39.403427 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.87
• LOG S: -3.78
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3