2-[3-(2,5-dimethylphenyl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-indazol-3-yl)acetamide

• ChemBase ID: 665317
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c1(nn(c2c1cccc2)CC)NC(=O)Cn1nc(cc1)c1c(ccc(c1)C)C
• Canonical SMILES: CCn1nc(c2c1cccc2)NC(=O)Cn1ccc(n1)c1cc(C)ccc1C
• InChI: InChI=1S/C22H23N5O/c1-4-27-20-8-6-5-7-17(20)22(25-27)23-21(28)14-26-12-11-19(24-26)18-13-15(2)9-10-16(18)3/h5-13H,4,14H2,1-3H3,(H,23,25,28)
• InChIKey: GXXBLJUKPWMPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,5-dimethylphenyl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-indazol-3-yl)acetamide
• IUPAC Traditional name: 2-[3-(2,5-dimethylphenyl)pyrazol-1-yl]-N-(1-ethylindazol-3-yl)acetamide
• Synonyms: 2-[3-(2,5-dimethylphenyl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-indazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.127941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7712116
• LogD (pH = 7.4): 4.7712345
• Log P: 4.771313
• Molar Refractivity: 134.4631 cm^3
• Polarizability: 44.05707 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.45
• LOG S: -5.72
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5