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

• ChemBase ID: 414094
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C(=O)(NC(CN1Cc2c(CC1)cccc2)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)c1cc[nH]n1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O/c1-16(14-26-13-11-17-4-2-3-5-20(17)15-26)24-22(27)19-8-6-18(7-9-19)21-10-12-23-25-21/h2-10,12,16H,11,13-15H2,1H3,(H,23,25)(H,24,27)
• InChIKey: DODDHEUHGLNANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2512512
• LogD (pH = 7.4): 2.9943943
• Log P: 3.584403
• Molar Refractivity: 108.8448 cm^3
• Polarizability: 42.31611 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.78
• LOG S: -4.2
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5