2-(1H-pyrazole-3-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 638547
• Molecular Formular: C18H17N5O3S
• Molecular Mass: 383.42428
• Monoisotopic Mass: 383.10521043
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2c(CN(C(=O)c3n[nH]cc3)CC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)Nc1cccnc1)c1cc[nH]n1
• InChI: InChI=1S/C18H17N5O3S/c24-18(17-5-8-20-21-17)23-9-6-13-10-16(4-3-14(13)12-23)27(25,26)22-15-2-1-7-19-11-15/h1-5,7-8,10-11,22H,6,9,12H2,(H,20,21)
• InChIKey: PKHCOWGWTQNHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazole-3-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-(1H-pyrazole-3-carbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-(1H-pyrazol-3-ylcarbonyl)-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1683455
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9848452
• LogD (pH = 7.4): 0.63999873
• Log P: 0.99562705
• Molar Refractivity: 100.8427 cm^3
• Polarizability: 38.37593 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.04
• LOG S: -3.34
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3