N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase ID: 429628
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H26N4O3/c23-14(12-21-9-5-1-2-6-10-21)11-19-17(24)13-22-18(25)15-7-3-4-8-16(15)20-22/h3-4,7-8,14,20,23H,1-2,5-6,9-13H2,(H,19,24)
• InChIKey: IENNVRFDLQZELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(3-oxo-1H-indazol-2-yl)acetamide
• Synonyms: N-(3-azepan-1-yl-2-hydroxypropyl)-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.111131
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8964313
• LogD (pH = 7.4): -0.42557397
• Log P: 1.066452
• Molar Refractivity: 97.1838 cm^3
• Polarizability: 36.47373 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.84
• LOG S: -3.3
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 6