N-{2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase ID: 416350
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)C1CCCO1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H28N4O3/c1-14-19(15(2)25-24-14)7-8-21(27)26-10-9-16-5-6-18(12-17(16)13-26)23-22(28)20-4-3-11-29-20/h5-6,12,20H,3-4,7-11,13H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: YWSGNNPDKKZMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• Synonyms: N-{2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -4.9

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.799524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7733653
• LogD (pH = 7.4): 1.776747
• Log P: 1.7767919
• Molar Refractivity: 113.5357 cm^3
• Polarizability: 42.15791 Å^3
• Polar Surface Area: 87.32 Å^2