3-hydroxy-S-[2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]butane-1-sulfonamido

• ChemBase ID: 527402
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3n[nH]cc3)CC2)cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1cc[nH]n1)O
• InChI: InChI=1S/C17H22N4O4S/c1-12(22)4-8-19-26(24,25)15-3-2-14-11-21(9-6-13(14)10-15)17(23)16-5-7-18-20-16/h2-3,5,7,10,12,19,22H,4,6,8-9,11H2,1H3,(H,18,20)
• InChIKey: FJSTYSBFOQBYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-[2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]butane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-[2-(1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]butane-1-sulfonamido
• Synonyms: N-(3-hydroxybutyl)-2-(1H-pyrazol-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.903728
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.341756
• LogD (pH = 7.4): 0.34050974
• Log P: 0.34177378
• Molar Refractivity: 98.7985 cm^3
• Polarizability: 37.700714 Å^3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.09
• LOG S: -2.34
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 5