N-[2-hydroxy-2-(4-methoxyphenyl)propyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 315454
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC(c1ccc(cc1)OC)(O)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC(c1ccc(cc1)OC)(O)C
• InChI: InChI=1S/C18H25N3O3/c1-5-10-21-13(2)16(11-20-21)17(22)19-12-18(3,23)14-6-8-15(24-4)9-7-14/h6-9,11,23H,5,10,12H2,1-4H3,(H,19,22)
• InChIKey: YTSGNJVDMRFVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(4-methoxyphenyl)propyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-2-(4-methoxyphenyl)propyl]-5-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-[2-hydroxy-2-(4-methoxyphenyl)propyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7713131
• LogD (pH = 7.4): 1.7713566
• Log P: 1.7713575
• Molar Refractivity: 105.0353 cm^3
• Polarizability: 35.44279 Å^3
• Polar Surface Area: 76.38 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: 2.19
• LOG S: -3.49
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7