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

• ChemBase ID: 860835
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: c1(C(=O)N(CCN2CCCCCC2)CC)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(CCN1CCCCCC1)CC
• InChI: InChI=1S/C17H30N4O/c1-3-11-21-16(9-10-18-21)17(22)20(4-2)15-14-19-12-7-5-6-8-13-19/h9-10H,3-8,11-15H2,1-2H3
• InChIKey: UHIWLLBWZXNJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.90699023
• LogD (pH = 7.4): 0.7745652
• Log P: 2.168817
• Molar Refractivity: 102.494 cm^3
• Polarizability: 34.632336 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.22
• LOG S: -4.19
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7