N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[3-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 406364
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1nc(c2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)c1ccn(n1)CC(=O)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C19H18N6O2/c1-13-11-18(25(22-13)17-5-3-4-9-20-17)21-19(26)12-24-10-8-15(23-24)16-7-6-14(2)27-16/h3-11H,12H2,1-2H3,(H,21,26)
• InChIKey: WFLFWWXADAIECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[3-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-[3-(5-methylfuran-2-yl)pyrazol-1-yl]acetamide
• Synonyms: 2-[3-(5-methyl-2-furyl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(2-pyridinyl)-1H-pyrazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 38.47593 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.629836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2893188
• LogD (pH = 7.4): 2.2895343
• Log P: 2.2895396
• Molar Refractivity: 111.9912 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -4.54