4-phenyl-1-(1H-pyrazole-3-carbonyl)azepane

• ChemBase ID: 669462
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)n[nH]cc1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C16H19N3O/c20-16(15-8-10-17-18-15)19-11-4-7-14(9-12-19)13-5-2-1-3-6-13/h1-3,5-6,8,10,14H,4,7,9,11-12H2,(H,17,18)
• InChIKey: ROXWUAJOKFWRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(1H-pyrazole-3-carbonyl)azepane
• IUPAC Traditional name: 4-phenyl-1-(1H-pyrazole-3-carbonyl)azepane
• Synonyms: 4-phenyl-1-(1H-pyrazol-3-ylcarbonyl)azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.322562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.677022
• LogD (pH = 7.4): 2.6765156
• Log P: 2.6770303
• Molar Refractivity: 79.6318 cm^3
• Polarizability: 29.891424 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.4
• LOG S: -2.36
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2