3-(1H-pyrazol-1-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]benzamide

• ChemBase ID: 631958
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1(nccc1)c1cc(C(=O)NC(CN2Cc3c(CC2)cccc3)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)n1cccn1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O/c1-17(15-25-13-10-18-6-2-3-7-20(18)16-25)24-22(27)19-8-4-9-21(14-19)26-12-5-11-23-26/h2-9,11-12,14,17H,10,13,15-16H2,1H3,(H,24,27)
• InChIKey: IQOYSUKCDANJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]benzamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-1-methylethyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.244579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96572804
• LogD (pH = 7.4): 2.7152567
• Log P: 3.3329618
• Molar Refractivity: 108.7549 cm^3
• Polarizability: 41.619507 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -4.2
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5