methyl 2-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase ID: 695714
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1(=O)n(ccc2c1cc(C(=O)OC)cc2)Cc1nn(cc1)CC
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1ccn(n1)CC
• InChI: InChI=1S/C17H17N3O3/c1-3-20-9-7-14(18-20)11-19-8-6-12-4-5-13(17(22)23-2)10-15(12)16(19)21/h4-10H,3,11H2,1-2H3
• InChIKey: SPOUISGKIIIJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC Traditional name: methyl 2-[(1-ethylpyrazol-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• Synonyms: methyl 2-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.141957
• LogD (pH = 7.4): 2.1419952
• Log P: 2.1419957
• Molar Refractivity: 98.1002 cm^3
• Polarizability: 32.22609 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.07
• LOG S: -3.24
• Polar Surface Area: 66.12 Å^2
• Rotatable Bonds: 5