6,7-dimethoxy-2-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 442988
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C20H20N4O3/c1-26-18-9-13-6-8-24(12-14(13)10-19(18)27-2)20(25)17-11-16(22-23-17)15-5-3-4-7-21-15/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,22,23)
• InChIKey: GBLSUNQODINMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-[5-(pyridin-2-yl)-2H-pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823999
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1454763
• LogD (pH = 7.4): 2.130036
• Log P: 2.145696
• Molar Refractivity: 101.5786 cm^3
• Polarizability: 39.456146 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -2.3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4