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

• ChemBase ID: 520157
• Molecular Formular: C21H17N7O2
• Molecular Mass: 399.40538
• Monoisotopic Mass: 399.14437282
• SMILES: c1(n(ncc1)Cc1occc1)NC(=O)Cn1ncc(c1)c1nc2c(nc1)cccc2
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccco1)Cn1ncc(c1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H17N7O2/c29-21(26-20-7-8-23-28(20)13-16-4-3-9-30-16)14-27-12-15(10-24-27)19-11-22-17-5-1-2-6-18(17)25-19/h1-12H,13-14H2,(H,26,29)
• InChIKey: JYQFYKGWBSLGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.010305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9740536
• LogD (pH = 7.4): 1.9741677
• Log P: 1.9741702
• Molar Refractivity: 130.6401 cm^3
• Polarizability: 43.322723 Å^3
• Polar Surface Area: 103.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.12
• LOG S: -3.93
• Polar Surface Area: 103.66 Å^2
• Rotatable Bonds: 6