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

• ChemBase ID: 628371
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: n1(nc(c(c1C)c1cnccc1)C)CC(=O)Nc1nn(cc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)c1cccnc1)C)Nc1ccn(n1)Cc1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-16-22(19-9-6-11-23-13-19)17(2)28(25-16)15-21(29)24-20-10-12-27(26-20)14-18-7-4-3-5-8-18/h3-13H,14-15H2,1-2H3,(H,24,26,29)
• InChIKey: RGRLJYGOKXDLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.312151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7813601
• LogD (pH = 7.4): 2.8200936
• Log P: 2.8206663
• Molar Refractivity: 135.8733 cm^3
• Polarizability: 43.357265 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: 2.03
• LOG S: -3.75
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6