N-[1-(2-phenylacetyl)azepan-3-yl]-1H-indazole-3-carboxamide

• ChemBase ID: 413983
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NC1CN(C(=O)Cc2ccccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC(C1)NC(=O)c1n[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-20(14-16-8-2-1-3-9-16)26-13-7-6-10-17(15-26)23-22(28)21-18-11-4-5-12-19(18)24-25-21/h1-5,8-9,11-12,17H,6-7,10,13-15H2,(H,23,28)(H,24,25)
• InChIKey: WQRAFAUEPSTZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylacetyl)azepan-3-yl]-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[1-(2-phenylacetyl)azepan-3-yl]-1H-indazole-3-carboxamide
• Synonyms: N-[1-(2-phenylacetyl)azepan-3-yl]-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.223049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7464058
• LogD (pH = 7.4): 2.7401671
• Log P: 2.7464862
• Molar Refractivity: 108.5006 cm^3
• Polarizability: 42.293888 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -4.01
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4