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

• ChemBase ID: 701019
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(CC(c1cccc(c1)O)O)CC)C
• InChI: InChI=1S/C18H25N3O3/c1-4-7-14-11-16(20(3)19-14)18(24)21(5-2)12-17(23)13-8-6-9-15(22)10-13/h6,8-11,17,22-23H,4-5,7,12H2,1-3H3
• InChIKey: RESOCBOCFJBXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.361598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0428064
• LogD (pH = 7.4): 2.0382633
• Log P: 2.042955
• Molar Refractivity: 104.8347 cm^3
• Polarizability: 35.372265 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -1.64
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 7