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

• ChemBase ID: 535671
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: n1(ncc(c1)c1cnc(cc1)C)CC(=O)Nc1nn(cc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccn(n1)Cc1ccccc1)Cn1ncc(c1)c1ccc(nc1)C
• InChI: InChI=1S/C21H20N6O/c1-16-7-8-18(11-22-16)19-12-23-27(14-19)15-21(28)24-20-9-10-26(25-20)13-17-5-3-2-4-6-17/h2-12,14H,13,15H2,1H3,(H,24,25,28)
• InChIKey: WWAKGKBVBNHLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4476802
• LogD (pH = 7.4): 2.6183312
• Log P: 2.621105
• Molar Refractivity: 130.7236 cm^3
• Polarizability: 41.595814 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.13
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6