N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methylpropanamide

• ChemBase ID: 776684
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: n1[nH]c(c(c1CCC(=O)N(Cc1c(ccc(c1)Cl)OCC)C)C)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)CCc1n[nH]c(c1C)C)C)Cl
• InChI: InChI=1S/C18H24ClN3O2/c1-5-24-17-8-6-15(19)10-14(17)11-22(4)18(23)9-7-16-12(2)13(3)20-21-16/h6,8,10H,5,7,9,11H2,1-4H3,(H,20,21)
• InChIKey: VWDPGBMUMZZHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methylpropanamide
• IUPAC Traditional name: N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methylpropanamide
• Synonyms: N-(5-chloro-2-ethoxybenzyl)-3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1144705
• LogD (pH = 7.4): 3.1147065
• Log P: 3.1147094
• Molar Refractivity: 97.6659 cm^3
• Polarizability: 36.89831 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -4.66
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7