5-amino-N-[3-(3,4-diethoxyphenyl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 707622
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(cc([nH]n1)N)C(=O)NCCCc1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(CCCNC(=O)c2n[nH]c(c2)N)ccc1OCC
• InChI: InChI=1S/C17H24N4O3/c1-3-23-14-8-7-12(10-15(14)24-4-2)6-5-9-19-17(22)13-11-16(18)21-20-13/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,22)(H3,18,20,21)
• InChIKey: PHZFVOPKGZKKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[3-(3,4-diethoxyphenyl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-[3-(3,4-diethoxyphenyl)propyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-[3-(3,4-diethoxyphenyl)propyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.79238
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8538475
• LogD (pH = 7.4): 1.8522241
• Log P: 1.8539379
• Molar Refractivity: 93.6944 cm^3
• Polarizability: 34.9725 Å^3
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.15
• LOG S: -3.46
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 9