N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-2-[4-(quinolin-8-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 467747
• Molecular Formular: C22H18N6O2
• Molecular Mass: 398.41732
• Monoisotopic Mass: 398.14912385
• SMILES: c1(n(ncc1)Cc1occc1)NC(=O)Cn1ncc(c1)c1c2ncccc2ccc1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccco1)Cn1ncc(c1)c1cccc2c1nccc2
• InChI: InChI=1S/C22H18N6O2/c29-21(26-20-8-10-24-28(20)14-18-6-3-11-30-18)15-27-13-17(12-25-27)19-7-1-4-16-5-2-9-23-22(16)19/h1-13H,14-15H2,(H,26,29)
• InChIKey: AYHPQEDBYAVVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-2-[4-(quinolin-8-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-2-[4-(quinolin-8-yl)pyrazol-1-yl]acetamide
• Synonyms: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-2-(4-quinolin-8-yl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.010306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4109006
• LogD (pH = 7.4): 2.4200232
• Log P: 2.420142
• Molar Refractivity: 133.541 cm^3
• Polarizability: 44.21271 Å^3
• Polar Surface Area: 90.77 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: 2.46
• LOG S: -4.21
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 6