3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 530234
• Molecular Formular: C12H17N3O2S
• Molecular Mass: 267.34728
• Monoisotopic Mass: 267.1041478
• SMILES: S1(=O)(=O)C=CC(C1)NCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H17N3O2S/c1-3-5-15-8-11(10(2)14-15)7-13-12-4-6-18(16,17)9-12/h3-4,6,8,12-13H,1,5,7,9H2,2H3
• InChIKey: FZOCMNVZZCLHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrothiophen-3-amine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4261123
• LogD (pH = 7.4): -0.18506111
• Log P: -0.08167692
• Molar Refractivity: 82.4247 cm^3
• Polarizability: 28.124714 Å^3
• Polar Surface Area: 63.99 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: -0.56
• LOG S: 0.33
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 5