N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,4-dimethoxybenzene-1-sulfonamide

• ChemBase ID: 687727
• Molecular Formular: C21H21F2N3O4S
• Molecular Mass: 449.4709464
• Monoisotopic Mass: 449.12208361
• SMILES: n1(c2c(cn1)C(NS(=O)(=O)c1cc(c(cc1)OC)OC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C21H21F2N3O4S/c1-29-20-9-7-14(11-21(20)30-2)31(27,28)25-17-4-3-5-18-15(17)12-24-26(18)19-8-6-13(22)10-16(19)23/h6-12,17,25H,3-5H2,1-2H3
• InChIKey: ZVVDALWAIYGVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,4-dimethoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide
• Synonyms: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,4-dimethoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.245897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.33611
• LogD (pH = 7.4): 3.335643
• Log P: 3.3361921
• Molar Refractivity: 111.6594 cm^3
• Polarizability: 43.30377 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.02
• LOG S: -5.5
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3