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

• ChemBase ID: 592552
• Molecular Formular: C21H20N6O3
• Molecular Mass: 404.4219
• Monoisotopic Mass: 404.15968853
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1ncc(c2oc(C(=O)N(C)C)cc2)c1
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)Cn1ncc(c1)c1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C21H20N6O3/c1-25(2)21(29)18-9-8-17(30-18)15-12-23-26(13-15)14-20(28)24-19-10-11-22-27(19)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,24,28)
• InChIKey: STSXXGABODSWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4139087
• LogD (pH = 7.4): 1.4139637
• Log P: 1.4139662
• Molar Refractivity: 123.2147 cm^3
• Polarizability: 43.038097 Å^3
• Polar Surface Area: 98.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -3.45
• Polar Surface Area: 98.19 Å^2
• Rotatable Bonds: 6