ethyl 5-{[(furan-2-ylmethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 400520
• Molecular Formular: C21H20N4O3S
• Molecular Mass: 408.4735
• Monoisotopic Mass: 408.12561152
• SMILES: n1(c2nc(cs2)c2ccccc2)c(c(cn1)C(=O)OCC)CNCc1occc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1ccco1)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3S/c1-2-27-20(26)17-12-23-25(19(17)13-22-11-16-9-6-10-28-16)21-24-18(14-29-21)15-7-4-3-5-8-15/h3-10,12,14,22H,2,11,13H2,1H3
• InChIKey: MJCKCDLKFMMEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[(furan-2-ylmethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-{[(furan-2-ylmethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-{[(2-furylmethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.344717
• LogD (pH = 7.4): 4.036245
• Log P: 4.0585375
• Molar Refractivity: 110.7685 cm^3
• Polarizability: 43.401993 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.67
• LOG S: -4.95
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7