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

• ChemBase ID: 598439
• Molecular Formular: C19H17N7O
• Molecular Mass: 359.38458
• Monoisotopic Mass: 359.1494582
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1ncc(c1)c1ncccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)Cn1ncc(c1)c1ccccn1
• InChI: InChI=1S/C19H17N7O/c1-25-18(10-17(24-25)16-7-3-5-9-21-16)23-19(27)13-26-12-14(11-22-26)15-6-2-4-8-20-15/h2-12H,13H2,1H3,(H,23,27)
• InChIKey: LSHCFSKSZKYENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[4-(pyridin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]-2-[4-(pyridin-2-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)-2-(4-pyridin-2-yl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -3.14
• Polar Surface Area: 90.52 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.960743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8411907
• LogD (pH = 7.4): 1.8471217
• Log P: 1.847199
• Molar Refractivity: 122.3226 cm^3
• Polarizability: 40.309124 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5