N-[2-(azepan-1-yl)-2-phenylethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 737264
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C24H28N4O2/c29-20-12-10-18(11-13-20)21-16-22(27-26-21)24(30)25-17-23(19-8-4-3-5-9-19)28-14-6-1-2-7-15-28/h3-5,8-13,16,23,29H,1-2,6-7,14-15,17H2,(H,25,30)(H,26,27)
• InChIKey: SZTLQEIVYGIYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(1-azepanyl)-2-phenylethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.239743
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0948756
• LogD (pH = 7.4): 2.8014963
• Log P: 3.6798048
• Molar Refractivity: 119.388 cm^3
• Polarizability: 46.66849 Å^3
• Polar Surface Area: 81.25 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: 2.34
• LOG S: -3.57
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6