ethyl 1-(1,3-benzothiazol-2-yl)-5-[(4-formylpiperazin-1-yl)methyl]-1H-pyrazole-4-carboxylate

• ChemBase ID: 499595
• Molecular Formular: C19H21N5O3S
• Molecular Mass: 399.46674
• Monoisotopic Mass: 399.13651056
• SMILES: c1(n2c(c(cn2)C(=O)OCC)CN2CCN(C=O)CC2)nc2c(s1)cccc2
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCN(CC1)C=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N5O3S/c1-2-27-18(26)14-11-20-24(19-21-15-5-3-4-6-17(15)28-19)16(14)12-22-7-9-23(13-25)10-8-22/h3-6,11,13H,2,7-10,12H2,1H3
• InChIKey: UILRWZAPXHURIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1,3-benzothiazol-2-yl)-5-[(4-formylpiperazin-1-yl)methyl]-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1,3-benzothiazol-2-yl)-5-[(4-formylpiperazin-1-yl)methyl]pyrazole-4-carboxylate
• Synonyms: ethyl 1-(1,3-benzothiazol-2-yl)-5-[(4-formyl-1-piperazinyl)methyl]-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.052973
• LogD (pH = 7.4): 2.1294703
• Log P: 2.1305382
• Molar Refractivity: 105.9886 cm^3
• Polarizability: 41.384617 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.57
• LOG S: -1.11
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4