1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-N,N-dimethylazepan-4-amine

• ChemBase ID: 753369
• Molecular Formular: C13H24N4O2S
• Molecular Mass: 300.42026
• Monoisotopic Mass: 300.16199703
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CCC(N(C)C)CCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C13H24N4O2S/c1-4-16-11-13(10-14-16)20(18,19)17-8-5-6-12(7-9-17)15(2)3/h10-12H,4-9H2,1-3H3
• InChIKey: RIWRYPGWUMZMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-(1-ethylpyrazol-4-ylsulfonyl)-N,N-dimethylazepan-4-amine
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0811195
• LogD (pH = 7.4): -2.008147
• Log P: 0.35546553
• Molar Refractivity: 91.757 cm^3
• Polarizability: 31.577648 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.13
• LOG S: -1.35
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3