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

• ChemBase ID: 505034
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccccc1O)CCN1CCCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-2-24(14-13-23-11-7-3-4-8-12-23)20(26)18-15-17(21-22-18)16-9-5-6-10-19(16)25/h5-6,9-10,15,25H,2-4,7-8,11-14H2,1H3,(H,21,22)
• InChIKey: ANBQITQQGUQPMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16489835
• LogD (pH = 7.4): 1.5045823
• Log P: 2.224857
• Molar Refractivity: 104.7505 cm^3
• Polarizability: 40.751842 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.27
• LOG S: -4.01
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6