N-[2-(dimethylamino)ethyl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 686864
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(CCN(C)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C17H24N4O3/c1-20(2)9-10-21(3)17(22)14-11-13(18-19-14)12-24-16-8-6-5-7-15(16)23-4/h5-8,11H,9-10,12H2,1-4H3,(H,18,19)
• InChIKey: JKVBJDIHFRBNEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-[(2-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 10.097324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5455481
• LogD (pH = 7.4): 0.20893274
• Log P: 1.1647055
• Molar Refractivity: 93.6808 cm^3
• Polarizability: 35.35354 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -2.83