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

• ChemBase ID: 865283
• Molecular Formular: C20H22N4O4S
• Molecular Mass: 414.47808
• Monoisotopic Mass: 414.1361762
• SMILES: c1(C(=O)N2Cc3cc(S(=O)(=O)NCc4oc(cc4)C)ccc3CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1ccc(o1)CNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H22N4O4S/c1-13-9-19(23-22-13)20(25)24-8-7-15-4-6-18(10-16(15)12-24)29(26,27)21-11-17-5-3-14(2)28-17/h3-6,9-10,21H,7-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: BYBZVAJHBCXEKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.649273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2049507
• LogD (pH = 7.4): 1.2028369
• Log P: 1.2051431
• Molar Refractivity: 110.2162 cm^3
• Polarizability: 41.524845 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.93
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 4