N-(2-methoxyethyl)-2-[2-(1H-pyrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

• ChemBase ID: 855738
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1c2CN(C(=O)Cn3nccc3)CCc2ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cccc2c1CN(CC2)C(=O)Cn1cccn1
• InChI: InChI=1S/C17H22N4O4S/c1-25-11-8-19-26(23,24)16-5-2-4-14-6-10-20(12-15(14)16)17(22)13-21-9-3-7-18-21/h2-5,7,9,19H,6,8,10-13H2,1H3
• InChIKey: VFZTUZDXHKAKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-[2-(1H-pyrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-[2-(pyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-sulfonamide
• Synonyms: N-(2-methoxyethyl)-2-(1H-pyrazol-1-ylacetyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.954729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.066465795
• LogD (pH = 7.4): 0.06551922
• Log P: 0.06659165
• Molar Refractivity: 108.6819 cm^3
• Polarizability: 37.96836 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -2.4
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6