N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 376392
• Molecular Formular: C22H22N4O3S
• Molecular Mass: 422.50008
• Monoisotopic Mass: 422.14126158
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(C(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1)Cc1ccco1
• InChI: InChI=1S/C22H22N4O3S/c1-2-3-11-25(15-19-8-7-12-29-19)22(28)16-26-14-18(13-23-26)24-21(27)17-30-20-9-5-4-6-10-20/h4-10,12-14H,11,15-17H2,1H3,(H,24,27)
• InChIKey: FDOFLCWCKLIZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(but-2-yn-1-yl)-N-(furan-2-ylmethyl)-2-{4-[2-(phenylsulfanyl)acetamido]pyrazol-1-yl}acetamide
• Synonyms: N-(1-{2-[2-butyn-1-yl(2-furylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.537801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5978825
• LogD (pH = 7.4): 2.5978699
• Log P: 2.5979002
• Molar Refractivity: 130.0145 cm^3
• Polarizability: 44.13059 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.31
• LOG S: -5.3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 10