N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-1-ethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 424785
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(OCC)ccc2)nn(cc1)CC
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)c1ccn(n1)CC)C1CC1
• InChI: InChI=1S/C18H23N3O2/c1-3-20-11-10-17(19-20)18(22)21(15-8-9-15)13-14-6-5-7-16(12-14)23-4-2/h5-7,10-12,15H,3-4,8-9,13H2,1-2H3
• InChIKey: AGJMBMLVEULDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-1-ethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-1-ethylpyrazole-3-carboxamide
• Synonyms: N-cyclopropyl-N-(3-ethoxybenzyl)-1-ethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 34.16931 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8309298
• LogD (pH = 7.4): 2.830931
• Log P: 2.830931
• Molar Refractivity: 101.2454 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -3.84