N-(2-methoxyethyl)-2-[2-(1H-pyrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 696304
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)Cn3nccc3)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)Cn1cccn1
• InChI: InChI=1S/C17H22N4O4S/c1-25-10-7-19-26(23,24)16-4-3-15-12-20(9-5-14(15)11-16)17(22)13-21-8-2-6-18-21/h2-4,6,8,11,19H,5,7,9-10,12-13H2,1H3
• InChIKey: KVIDPLAVSFORQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-[2-(1H-pyrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-[2-(pyrazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-(2-methoxyethyl)-2-(1H-pyrazol-1-ylacetyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.122147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06647012
• LogD (pH = 7.4): 0.06586146
• Log P: 0.06659165
• Molar Refractivity: 108.6819 cm^3
• Polarizability: 37.96797 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