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

• ChemBase ID: 472163
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H21N3O4/c1-12-4-5-17(27-12)15-10-16(22-21-15)20(24)23-7-6-13-8-18(25-2)19(26-3)9-14(13)11-23/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,22)
• InChIKey: QUQSCRJSSBYQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.661506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2370327
• LogD (pH = 7.4): 2.214752
• Log P: 2.2373261
• Molar Refractivity: 101.6481 cm^3
• Polarizability: 38.99453 Å^3
• Polar Surface Area: 80.59 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: 1.64
• LOG S: -3.28
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 4