N-(1-benzyl-1H-pyrazol-3-yl)-2-[4-(6-methylpyridazin-3-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 857614
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c1(cn(nc1)CC(=O)Nc1nn(cc1)Cc1ccccc1)c1nnc(cc1)C
• Canonical SMILES: O=C(Nc1ccn(n1)Cc1ccccc1)Cn1ncc(c1)c1ccc(nn1)C
• InChI: InChI=1S/C20H19N7O/c1-15-7-8-18(24-23-15)17-11-21-27(13-17)14-20(28)22-19-9-10-26(25-19)12-16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,22,25,28)
• InChIKey: SFBQMAILGINEHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzyl-1H-pyrazol-3-yl)-2-[4-(6-methylpyridazin-3-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(1-benzylpyrazol-3-yl)-2-[4-(6-methylpyridazin-3-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-benzyl-1H-pyrazol-3-yl)-2-[4-(6-methylpyridazin-3-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0265481
• LogD (pH = 7.4): 2.0271268
• Log P: 2.0271852
• Molar Refractivity: 130.2149 cm^3
• Polarizability: 40.712 Å^3
• Polar Surface Area: 90.52 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: 1.49
• LOG S: -3.19
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6