ethyl 4-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 784220
• Molecular Formular: C13H21N3O5S
• Molecular Mass: 331.38794
• Monoisotopic Mass: 331.12019179
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1c(n[nH]c1)C(=O)OCC)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C13H21N3O5S/c1-3-16(10-7-22(19,20)8-11(10)17)6-9-5-14-15-12(9)13(18)21-4-2/h5,10-11,17H,3-4,6-8H2,1-2H3,(H,14,15)/t10-,11-/m0/s1
• InChIKey: GDNHDLLTGMQNPD-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]amino}methyl)-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-({ethyl[(3R*,4R*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]amino}methyl)-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.965223
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.934134
• LogD (pH = 7.4): -0.7917867
• Log P: -0.7884413
• Molar Refractivity: 80.6731 cm^3
• Polarizability: 32.0272 Å^3
• Polar Surface Area: 112.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.33
• LOG S: -0.89
• Polar Surface Area: 112.59 Å^2
• Rotatable Bonds: 7