2-(azepan-1-yl)-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid

• ChemBase ID: 512970
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1(nccc1)c1ccc(C(N2CCCCCC2)C(=O)O)cc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)n1cccn1)N1CCCCCC1
• InChI: InChI=1S/C17H21N3O2/c21-17(22)16(19-11-3-1-2-4-12-19)14-6-8-15(9-7-14)20-13-5-10-18-20/h5-10,13,16H,1-4,11-12H2,(H,21,22)
• InChIKey: YGDUHIDLNLDOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid
• IUPAC Traditional name: azepan-1-yl[4-(pyrazol-1-yl)phenyl]acetic acid
• Synonyms: azepan-1-yl[4-(1H-pyrazol-1-yl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0181023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25448927
• LogD (pH = 7.4): 0.25421184
• Log P: 0.25456423
• Molar Refractivity: 85.5353 cm^3
• Polarizability: 33.43876 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -6.08
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4