1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-4-sulfonamide

• ChemBase ID: 700557
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: c1(S(=O)(=O)NCC2Cc3c(OCC2)cccc3)c(nn(c1C)C)C
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C17H23N3O3S/c1-12-17(13(2)20(3)19-12)24(21,22)18-11-14-8-9-23-16-7-5-4-6-15(16)10-14/h4-7,14,18H,8-11H2,1-3H3
• InChIKey: FDOWGONAQDIRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazole-4-sulfonamide
• Synonyms: 1,3,5-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.753022
• LogD (pH = 7.4): 1.7485391
• Log P: 1.7532159
• Molar Refractivity: 104.929 cm^3
• Polarizability: 36.47738 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.32
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3