3-(2-butylpyrrolidine-1-carbonyl)-5-(phenoxymethyl)-1H-pyrazole

• ChemBase ID: 604751
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C(=O)N2C(CCC2)CCCC)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CCCCC1CCCN1C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-3-8-16-9-7-12-22(16)19(23)18-13-15(20-21-18)14-24-17-10-5-4-6-11-17/h4-6,10-11,13,16H,2-3,7-9,12,14H2,1H3,(H,20,21)
• InChIKey: WXDOSRIPYOSIFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butylpyrrolidine-1-carbonyl)-5-(phenoxymethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2-butylpyrrolidine-1-carbonyl)-5-(phenoxymethyl)-1H-pyrazole
• Synonyms: 3-[(2-butylpyrrolidin-1-yl)carbonyl]-5-(phenoxymethyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6820953
• LogD (pH = 7.4): 3.681223
• Log P: 3.6821077
• Molar Refractivity: 94.8843 cm^3
• Polarizability: 36.09014 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: 2.43
• LOG S: -3.66
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7