N-(2-methoxyethyl)-2-(3-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 559704
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: c1(C(=O)N2Cc3c(cc(S(=O)(=O)NCCOC)cc3)CC2)[nH]nc(c1)C
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H22N4O4S/c1-12-9-16(20-19-12)17(22)21-7-5-13-10-15(4-3-14(13)11-21)26(23,24)18-6-8-25-2/h3-4,9-10,18H,5-8,11H2,1-2H3,(H,19,20)
• InChIKey: ARMIXOAIFPHHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-(3-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-(5-methyl-2H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-(2-methoxyethyl)-2-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.659038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17369474
• LogD (pH = 7.4): 0.17162834
• Log P: 0.17388648
• Molar Refractivity: 99.1065 cm^3
• Polarizability: 37.69104 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.55
• LOG S: -2.8
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 5