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

• ChemBase ID: 569261
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N3O3/c1-26-19-12-15-7-10-23(14-17(15)13-20(19)27-2)21(25)16-5-3-6-18(11-16)24-9-4-8-22-24/h3-6,8-9,11-13H,7,10,14H2,1-2H3
• InChIKey: VNYFXFFYSPKAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8060186
• LogD (pH = 7.4): 2.806075
• Log P: 2.8060758
• Molar Refractivity: 104.1401 cm^3
• Polarizability: 39.656208 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -3.52
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4