N-[3-(1H-imidazol-1-yl)propyl]-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 532718
• Molecular Formular: C20H23N5O3S
• Molecular Mass: 413.49332
• Monoisotopic Mass: 413.15216062
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3[nH]ccc3)CCc2cc1)NCCCn1cncc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCCn1cncc1
• InChI: InChI=1S/C20H23N5O3S/c26-20(19-3-1-7-22-19)25-11-6-16-4-5-18(13-17(16)14-25)29(27,28)23-8-2-10-24-12-9-21-15-24/h1,3-5,7,9,12-13,15,22-23H,2,6,8,10-11,14H2
• InChIKey: GXZSWOYHOSOWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-(1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-(1H-pyrrol-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29923353
• LogD (pH = 7.4): 0.7626731
• Log P: 0.8320786
• Molar Refractivity: 111.3488 cm^3
• Polarizability: 42.496155 Å^3
• Polar Surface Area: 100.09 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: -0.66
• LOG S: -2.96
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 6