N-[1-({[(4-phenyl-1,3-thiazol-5-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 366958
• Molecular Formular: C23H19N5O4S
• Molecular Mass: 461.49306
• Monoisotopic Mass: 461.11577511
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C23H19N5O4S/c29-21(24-10-20-22(25-13-33-20)15-4-2-1-3-5-15)12-28-11-17(9-26-28)27-23(30)16-6-7-18-19(8-16)32-14-31-18/h1-9,11,13H,10,12,14H2,(H,24,29)(H,27,30)
• InChIKey: DZCARXOVMRCNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[(4-phenyl-1,3-thiazol-5-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[1-({[(4-phenyl-1,3-thiazol-5-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[1-(2-oxo-2-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}ethyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.004625
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5596747
• LogD (pH = 7.4): 2.5597203
• Log P: 2.559722
• Molar Refractivity: 133.4346 cm^3
• Polarizability: 47.282013 Å^3
• Polar Surface Area: 107.37 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: 1.94
• LOG S: -5.9
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 7