N-{2-[2-(1H-imidazol-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide

• ChemBase ID: 846121
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)Cc4nc[nH]c4)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C24H24N4O2/c29-22(13-21-14-25-16-26-21)28-11-8-17-6-7-20(12-18(17)15-28)27-23(30)24(9-10-24)19-4-2-1-3-5-19/h1-7,12,14,16H,8-11,13,15H2,(H,25,26)(H,27,30)
• InChIKey: FFFUMPPHEXOIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(1H-imidazol-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-{2-[2-(1H-imidazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-ylacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.897231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2736595
• LogD (pH = 7.4): 2.9536812
• Log P: 2.9904704
• Molar Refractivity: 116.3444 cm^3
• Polarizability: 43.840717 Å^3
• Polar Surface Area: 78.09 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: 1.81
• LOG S: -3.67
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5