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

• ChemBase ID: 489012
• Molecular Formular: C26H21N5O3S
• Molecular Mass: 483.54164
• Monoisotopic Mass: 483.13651056
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N(Cc2nc(cs2)c2ccccc2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H21N5O3S/c1-30(15-24-29-23(17-35-24)18-5-3-2-4-6-18)26(33)19-7-9-22(10-8-19)31-14-21(13-27-31)28-25(32)20-11-12-34-16-20/h2-14,16-17H,15H2,1H3,(H,28,32)
• InChIKey: WAWVIMQPGVGFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.078668
• LogD (pH = 7.4): 4.078691
• Log P: 4.0786953
• Molar Refractivity: 135.2506 cm^3
• Polarizability: 51.713253 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.75
• LOG S: -6.95
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 7