1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-phenylazepane

• ChemBase ID: 855606
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c23-19(18-16-9-4-10-17(16)20-21-18)22-12-5-8-15(11-13-22)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,20,21)
• InChIKey: PQKGAUREBYUGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-phenylazepane
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-phenylazepane
• Synonyms: 3-[(4-phenylazepan-1-yl)carbonyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.948038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4488056
• LogD (pH = 7.4): 3.4488094
• Log P: 3.4488096
• Molar Refractivity: 92.5445 cm^3
• Polarizability: 34.530373 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: 2.52
• LOG S: -3.61
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2