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

• ChemBase ID: 834123
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(CCN1CCCCCC1)CC)C
• InChI: InChI=1S/C18H32N4O/c1-4-10-16-15-17(20(3)19-16)18(23)22(5-2)14-13-21-11-8-6-7-9-12-21/h15H,4-14H2,1-3H3
• InChIKey: NLBHJHWRIORXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5088488
• LogD (pH = 7.4): 1.173316
• Log P: 2.5659614
• Molar Refractivity: 107.0408 cm^3
• Polarizability: 36.39344 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: 2.22
• LOG S: -3.43
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7