3-(4-methoxyphenyl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase ID: 790171
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)N2CC(CC2)COCCC)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O3/c1-3-10-25-13-14-8-9-22(12-14)19(23)18-11-17(20-21-18)15-4-6-16(24-2)7-5-15/h4-7,11,14H,3,8-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: CKPUDUGYODJKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5-[3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• Synonyms: 3-(4-methoxyphenyl)-5-{[3-(propoxymethyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.430694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2688618
• LogD (pH = 7.4): 2.265004
• Log P: 2.268933
• Molar Refractivity: 97.5884 cm^3
• Polarizability: 38.133015 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.54
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7