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

• ChemBase ID: 683758
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: c1(S(=O)(=O)NCC2Cc3c(OCC2)cccc3)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1S(=O)(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H23N3O3S/c1-2-10-20-17(7-9-18-20)24(21,22)19-13-14-8-11-23-16-6-4-3-5-15(16)12-14/h3-7,9,14,19H,2,8,10-13H2,1H3
• InChIKey: AUIJLVQFLKQLBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.10139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3908937
• LogD (pH = 7.4): 2.3901412
• Log P: 2.3909056
• Molar Refractivity: 103.7137 cm^3
• Polarizability: 36.63465 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -3.93
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5