N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 644467
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: c1(c(n(nc1)CCC)C)C(=O)N(CCOc1cc(Cl)ccc1)CC
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(CCOc1cccc(c1)Cl)CC
• InChI: InChI=1S/C18H24ClN3O2/c1-4-9-22-14(3)17(13-20-22)18(23)21(5-2)10-11-24-16-8-6-7-15(19)12-16/h6-8,12-13H,4-5,9-11H2,1-3H3
• InChIKey: MFPRPBXFWVPRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-5-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3828483
• LogD (pH = 7.4): 3.3828917
• Log P: 3.3828921
• Molar Refractivity: 108.3611 cm^3
• Polarizability: 36.702633 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.6
• LOG S: -4.82
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8