7-(morpholine-4-sulfonyl)-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 706871
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2CN(C(=O)c3n[nH]cc3)CCc2cc1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H20N4O4S/c22-17(16-3-5-18-19-16)20-6-4-13-1-2-15(11-14(13)12-20)26(23,24)21-7-9-25-10-8-21/h1-3,5,11H,4,6-10,12H2,(H,18,19)
• InChIKey: XNSAVFYYPDJTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(morpholine-4-sulfonyl)-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-(morpholine-4-sulfonyl)-2-(1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 7-(morpholin-4-ylsulfonyl)-2-(1H-pyrazol-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.29646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5605079
• LogD (pH = 7.4): 0.55996984
• Log P: 0.56051666
• Molar Refractivity: 97.1932 cm^3
• Polarizability: 37.05683 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.93
• LOG S: -2.46
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 2