ethyl 1-(1,3-benzothiazol-2-yl)-5-({[1-(thiophen-2-yl)propyl]amino}methyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 845397
• Molecular Formular: C21H22N4O2S2
• Molecular Mass: 426.55498
• Monoisotopic Mass: 426.11841796
• SMILES: c1(n2c(c(cn2)C(=O)OCC)CNC(c2sccc2)CC)nc2c(s1)cccc2
• Canonical SMILES: CCOC(=O)c1cnn(c1CNC(c1cccs1)CC)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N4O2S2/c1-3-15(18-10-7-11-28-18)22-13-17-14(20(26)27-4-2)12-23-25(17)21-24-16-8-5-6-9-19(16)29-21/h5-12,15,22H,3-4,13H2,1-2H3
• InChIKey: PQDIZYBNECSZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1,3-benzothiazol-2-yl)-5-({[1-(thiophen-2-yl)propyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1,3-benzothiazol-2-yl)-5-({[1-(thiophen-2-yl)propyl]amino}methyl)pyrazole-4-carboxylate
• Synonyms: ethyl 1-(1,3-benzothiazol-2-yl)-5-({[1-(2-thienyl)propyl]amino}methyl)-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6326227
• LogD (pH = 7.4): 5.098358
• Log P: 5.298627
• Molar Refractivity: 115.3084 cm^3
• Polarizability: 45.444477 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.47
• LOG S: -4.76
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6