3-hydroxy-S-{2-[3-(1H-pyrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido

• ChemBase ID: 463203
• Molecular Formular: C19H26N4O4S
• Molecular Mass: 406.49914
• Monoisotopic Mass: 406.16747633
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CCn3nccc3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)CCn1cccn1)O
• InChI: InChI=1S/C19H26N4O4S/c1-15(24)5-9-21-28(26,27)18-4-3-16-6-11-22(14-17(16)13-18)19(25)7-12-23-10-2-8-20-23/h2-4,8,10,13,15,21,24H,5-7,9,11-12,14H2,1H3
• InChIKey: TZLWEBOQIQQXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-{2-[3-(1H-pyrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-{2-[3-(pyrazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}butane-1-sulfonamido
• Synonyms: N-(3-hydroxybutyl)-2-[3-(1H-pyrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13686843
• LogD (pH = 7.4): 0.13627027
• Log P: 0.13701265
• Molar Refractivity: 117.9143 cm^3
• Polarizability: 41.562553 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.56
• LOG S: -2.64
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7