N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 553139
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)Cn1nc(cc1)c1ncccc1
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)Cn1ccc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H20N6O/c1-4-13-12(2)20-22(3)17(13)19-16(24)11-23-10-8-15(21-23)14-7-5-6-9-18-14/h5-10H,4,11H2,1-3H3,(H,19,24)
• InChIKey: YSUWRGLBFLUDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(4-ethyl-2,5-dimethylpyrazol-3-yl)-2-[3-(pyridin-2-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(2-pyridinyl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.540567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1205606
• LogD (pH = 7.4): 2.121148
• Log P: 2.121156
• Molar Refractivity: 113.949 cm^3
• Polarizability: 35.604935 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.33
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5