6,7-dimethoxy-2-[3-(1H-pyrazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 784625
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1cccc(c1)c1cn[nH]c1
• InChI: InChI=1S/C21H21N3O3/c1-26-19-9-15-6-7-24(13-17(15)10-20(19)27-2)21(25)16-5-3-4-14(8-16)18-11-22-23-12-18/h3-5,8-12H,6-7,13H2,1-2H3,(H,22,23)
• InChIKey: VQMFOEOUPRITLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[3-(1H-pyrazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-[3-(1H-pyrazol-4-yl)benzoyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-[3-(1H-pyrazol-4-yl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.671584
• LogD (pH = 7.4): 2.6716657
• Log P: 2.6716666
• Molar Refractivity: 104.602 cm^3
• Polarizability: 40.336727 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.66
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4