2-(1-methyl-1H-pyrazole-5-carbonyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 478481
• Molecular Formular: C20H22N4O4S
• Molecular Mass: 414.47808
• Monoisotopic Mass: 414.1361762
• SMILES: c1(C(=O)N2Cc3cc(S(=O)(=O)NCc4oc(cc4)C)ccc3CC2)n(ncc1)C
• Canonical SMILES: Cc1ccc(o1)CNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H22N4O4S/c1-14-3-5-17(28-14)12-22-29(26,27)18-6-4-15-8-10-24(13-16(15)11-18)20(25)19-7-9-21-23(19)2/h3-7,9,11,22H,8,10,12-13H2,1-2H3
• InChIKey: SYWDVFXDSPSPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazole-5-carbonyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.094366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1974244
• LogD (pH = 7.4): 1.196672
• Log P: 1.197449
• Molar Refractivity: 120.8407 cm^3
• Polarizability: 41.524338 Å^3
• Polar Surface Area: 97.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -3.72
• Polar Surface Area: 97.44 Å^2
• Rotatable Bonds: 4