3-(2-methoxyphenyl)-N-[2-(1H-pyrazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

• ChemBase ID: 433233
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: N1(C(=O)c2c[nH]nc2)Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C23H24N4O3/c1-30-21-5-3-2-4-17(21)7-9-22(28)26-20-8-6-16-10-11-27(15-18(16)12-20)23(29)19-13-24-25-14-19/h2-6,8,12-14H,7,9-11,15H2,1H3,(H,24,25)(H,26,28)
• InChIKey: OCRLNAIPXBUXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[2-(1H-pyrazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-[2-(1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-[2-(1H-pyrazol-4-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.963323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6986976
• LogD (pH = 7.4): 2.6975546
• Log P: 2.6987314
• Molar Refractivity: 117.1885 cm^3
• Polarizability: 43.19583 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -5.73
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5