ethyl 1-(pyridin-2-yl)-5-(thiomorpholin-4-ylmethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 710122
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c1(c(cnn1c1ncccc1)C(=O)OCC)CN1CCSCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCSCC1)c1ccccn1
• InChI: InChI=1S/C16H20N4O2S/c1-2-22-16(21)13-11-18-20(15-5-3-4-6-17-15)14(13)12-19-7-9-23-10-8-19/h3-6,11H,2,7-10,12H2,1H3
• InChIKey: ACCXALGBKAETMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(pyridin-2-yl)-5-(thiomorpholin-4-ylmethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(pyridin-2-yl)-5-(thiomorpholin-4-ylmethyl)pyrazole-4-carboxylate
• Synonyms: ethyl 1-(2-pyridinyl)-5-(4-thiomorpholinylmethyl)-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4482602
• LogD (pH = 7.4): 2.0040615
• Log P: 2.018691
• Molar Refractivity: 93.1305 cm^3
• Polarizability: 35.181133 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.55
• LOG S: -2.42
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4