N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1H-indazol-1-yl)acetamide

• ChemBase ID: 322433
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)Cn1ncc2c1cccc2
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)Cn1ncc2c1cccc2)C
• InChI: InChI=1S/C17H21N5O/c1-4-21-13(3)15(12(2)20-21)10-18-17(23)11-22-16-8-6-5-7-14(16)9-19-22/h5-9H,4,10-11H2,1-3H3,(H,18,23)
• InChIKey: NESISXXPPIHYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1H-indazol-1-yl)acetamide
• IUPAC Traditional name: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(indazol-1-yl)acetamide
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(1H-indazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0876465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1528168
• LogD (pH = 7.4): 1.1547484
• Log P: 1.1547731
• Molar Refractivity: 112.0984 cm^3
• Polarizability: 34.89636 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: 1.85
• LOG S: -3.05
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5