6,7-dimethoxy-2-(3-propyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 738775
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H23N3O3/c1-4-5-14-10-15(20-19-14)18(22)21-7-6-12-8-16(23-2)17(24-3)9-13(12)11-21/h8-10H,4-7,11H2,1-3H3,(H,19,20)
• InChIKey: PIYCSXFVXGQZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.763656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.220773
• LogD (pH = 7.4): 2.2190857
• Log P: 2.2209172
• Molar Refractivity: 93.1627 cm^3
• Polarizability: 34.855663 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -3.99
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5