2-[5-(3-acetylphenyl)-1H-indazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 855556
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: n1(ncc2c1ccc(c2)c1cc(C(=O)C)ccc1)CC(=O)Nc1n(ncc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc2c1ccc(c2)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H19N5O2/c1-14(27)15-4-3-5-16(10-15)17-6-7-19-18(11-17)12-23-26(19)13-21(28)24-20-8-9-22-25(20)2/h3-12H,13H2,1-2H3,(H,24,28)
• InChIKey: SAUNGNVHETVALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.076207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0541995
• LogD (pH = 7.4): 2.0542908
• Log P: 2.054293
• Molar Refractivity: 129.3467 cm^3
• Polarizability: 42.379406 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -4.02
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 5