N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 360665
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1c[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H20N4O2/c1-11-8-12(2)22(21-11)13(3)9-19-18(24)16-10-20-17(23)15-7-5-4-6-14(15)16/h4-8,10,13H,9H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: CXCUWCIFRWQNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1-oxo-2H-isoquinoline-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.588944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2063488
• LogD (pH = 7.4): 1.2090777
• Log P: 1.2091378
• Molar Refractivity: 103.3063 cm^3
• Polarizability: 34.445763 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.48
• LOG S: -2.83
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4