3-(azocan-1-yl)-N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]propanamide

• ChemBase ID: 406770
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: c1([nH]nc(c1)CNC(=O)CCN1CCCCCCC1)C(C)(C)C
• Canonical SMILES: O=C(NCc1n[nH]c(c1)C(C)(C)C)CCN1CCCCCCC1
• InChI: InChI=1S/C18H32N4O/c1-18(2,3)16-13-15(20-21-16)14-19-17(23)9-12-22-10-7-5-4-6-8-11-22/h13H,4-12,14H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: FEFJZMNARHRQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]propanamide
• Synonyms: 3-azocan-1-yl-N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8285204
• LogD (pH = 7.4): 0.034065507
• Log P: 2.6365888
• Molar Refractivity: 95.1562 cm^3
• Polarizability: 36.682354 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.47
• LOG S: -4.5
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6